Atomistic Simulation Methods Ontology (ASMO)
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Atomistic Simulation Methods Ontology (ASMO)

Release 2024-03-11

Datum geändert: 2026-03-06
Diese Version:
https://purls.helmholtz-metadaten.de/asmo/v0.3.0
Vorherige Version:
https://raw.githubusercontent.com/OCDO/asmo/refs/heads/main/previous-versions/asmo_v020.owl
Revision:
0.3.0
Ausgestellt am:
2024-03-11
Autoren:
https://orcid.org/0000-0001-7564-7990
https://orcid.org/0000-0001-9560-4728
Beteiligte:
https://orcid.org/0000-0002-5149-603X
https://orcid.org/0000-0002-6776-1213
https://orcid.org/0000-0002-8933-0238
https://orcid.org/0000-0003-0698-4891
https://orcid.org/0009-0002-1604-5812
Siehe auch:
https://github.com/OCDO/asmo
Geldgeber:
https://ror.org/05qj6w324
Download Serialisierung:
JSON-LD RDF/XML N-Triples TTL
Lizenz:
https://creativecommons.org/licenses/by/4.0/
Visualisierung:
Visualize with WebVowl
Zitieren als:
Abril Azocar Guzman. (2024). Atomistic Simulation Methods Ontology. Zenodo. https://doi.org/10.5281/zenodo.10805591
DOI:
10.5281/zenodo.10805591
Wortschatz gepflegt bei:
https://github.com/OCDO/asmo
Ursprung dieser Seite
Ontology Specification

Zusammenfassung

The Atomistic Simulation Methods Ontology (ASMO) provides a formal vocabulary for describing computational methods used in atomistic simulations of materials. It covers density functional theory (DFT), molecular dynamics (MD), Monte Carlo (MC) methods, and related simulation techniques, including interatomic potentials, simulation parameters, and calculated physical properties. ASMO leverages the W3C Provenance Ontology (PROV-O) to represent simulation workflows, enabling interoperability with workflow management systems and FAIR data practices in computational materials science. ASMO is part of the Open Computational Data Ontology (OCDO) ecosystem.

Atomistic Simulation Methods Ontology (ASMO): überblick zurück zum Inhaltsverzeichnis

Diese Ontologie beinhaltet die folgenden Klassen und Eigenschaften.

Klassen

Object Properties

Data Properties

Named Individuals

Atomistic Simulation Methods Ontology (ASMO): Beschreibung zurück zum Inhaltsverzeichnis

ASMO is an ontology that aims to define the concepts needed to describe commonly used atomic scale simulation methods, i.e. density functional theory, molecular dynamics, Monte Carlo methods, etc. ASMO uses the Provenance Ontology (PROV-O) to describe the simulation process.

Querverweis für... Atomistic Simulation Methods Ontology (ASMO) Klassen, Object Properties und Data Properties zurück zum Inhaltsverzeichnis

Dieser Abschnitt enthält Details für jede Klasse und jedes definierte Property, die definiert wurden durch Atomistic Simulation Methods Ontology (ASMO).

Klassen

Ab Initio Molecular Dynamicsc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/AbInitioMolecularDynamics

Ab Initio Molecular Dynamics is a computational method where finite-temperature dynamical trajectories are generated by using forces obtained directly from electronic structure calculations performed ‘‘on the fly’’ as the simulation proceeds.
hat Super-Klassen
Computational Method c

Activityc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#Activity

An activity is something that occurs over a period of time and acts upon or with entities; it may include consuming, processing, transforming, modifying, relocating, using, or generating entities.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Sub-Klassen
Mathematical Operation c, Simulation c, Structure Manipulation c
ist in der Domäne von
endedAtTime dp, generated op, has computational method op, has interatomic potential op, has statistical ensemble op, startedAtTime dp, used op, wasAssociatedWith op, wasInformedBy op
ist in Range von
was calculated by op, wasGeneratedBy op, wasInformedBy op
ist disjunkt zu
Entity c

Additionc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Addition

An arithmetic operation by which the total or sum of two or more numbers is computed, symbolized by the plus symbol +.
hat Super-Klassen
Mathematical Operation c
ist in der Domäne von
has addend dp, has sum dp

Agentc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#Agent

An agent is something that bears some form of responsibility for an activity taking place, for the existence of an entity, or for another agent's activity.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Sub-Klassen
Organization c, Person c, SoftwareAgent c
ist in der Domäne von
actedOnBehalfOf op
ist in Range von
actedOnBehalfOf op, wasAssociatedWith op, wasAttributedTo op

ANNNI Modelc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ANNNImodel

The axial next-nearest neighbor Ising (ANNNI) model is a variant of the Ising model used to describe the behavior of magnetic materials. The ANNNI model includes interactions between next-nearest neighbors along one of the crystallographic axes of the lattice, in addition to the nearest-neighbor interactions considered in the standard Ising model.
In the simplest case of the comparison in stability of fcc versus hcp lattices, fcc corresponds to the ‘ferromagnetic’ arrangement of spins and is stable in the Ising model for J > 0; and hcp is represented by ‘antiferromagnetic’ spin arrangement and is stable if J < 0.
Source
https://doi.org/10.1098/rspa.2020.0319
hat Super-Klassen
Simulation Algorithm c

Barostatc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Barostat

Barostat is an algorithm used in molecular dynamics simulations to control system pressure.
hat Super-Klassen
Simulation Algorithm c
hat Member
Andersen Barostat ni, Berendsen Barostat ni, Parrinello-Rahman ni

Bulk Modulusc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/BulkModulus

Bulk modulus is a property that quantifies a material's resistance to uniform compression.
hat Super-Klassen
Calculated Property c

Calculated Propertyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/CalculatedProperty

A calculated property is a property of a material resulting from a calculation or simulation.
hat Sub-Klassen
Bulk Modulus c, Elastic Constant c, Elastic Tensor c, Flow Stress c, Formation Energy c, Kinetic Energy c, Poisson's Ratio c, Potential Energy c, Shear Modulus c, Simulation Cell Length c, Simulation Cell Volume c, Specific Heat Capacity c, Strain c, Thermal Expansion Coefficient c, Thermodynamic Free Energy c, Total Energy c, Total Magnetic Moment c, Virial Pressure c, Yield Stress c, Young’s Modulus c
ist in der Domäne von
has unit op, was calculated by op
ist in Range von
has calculated property op

Compression Testc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/CompressionTest

hat Super-Klassen
Simulation Algorithm c

Computational Methodc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ComputationalMethod

Computational method is a method used to numerically solve mathematical models and study the behaviour of physical systems.
hat Sub-Klassen
Ab Initio Molecular Dynamics c, Density Functional Theory c, Molecular Dynamics c, Molecular Statics c, Monte Carlo Method c
ist in Range von
has computational method op

Computational Samplec zurück zur Übersicht oder Klassenübersicht

IRI: http://purls.helmholtz-metadaten.de/cmso/ComputationalSample

A computational sample is a representative system of a material for analysis through computational methods in the context of materials science.
ist in der Domäne von
has calculated property op

Density Functional Theoryc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/DensityFunctionalTheory

Density functional theory is a computational method used to study the electronic structure and ground state of atoms, molecules, and, solids. This technique determines the properties of a many-electron system through functionals of the spatially dependent electron density.
hat Super-Klassen
Computational Method c
ist in der Domäne von
has XC functional op

Divisionc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Division

An arithmetic operation by which the quotient of two numbers (dividend and divisor) is computed, symbolized by / or ÷.
hat Super-Klassen
Mathematical Operation c
ist in der Domäne von
has dividend dp, has divisor dp, has quotient dp

Elastic Constantc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ElasticConstant

hat Super-Klassen
Calculated Property c

Elastic Tensorc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ElasticTensor

hat Super-Klassen
Calculated Property c

Embedded Atom Modelc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/EmbeddedAtomModel

Embedded Atom Model is a many-body interatomic potential which contains two contributions to the potential energy: the embedding term, which describes the energy required to embed an atom into an electron cloud, and the pair-wise interaction.
Source
https://doi.org/10.1103/PhysRevLett.50.1285
hat Super-Klassen
Interatomic Potential c

Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Energy

Energy is a physical quantity characterizing the ability of a system to do work.
Source
https://doi.org/10.1351/goldbook.E02101
hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Formation Energy c, Free Energy c, Kinetic Energy c, Potential Energy c, Thermodynamic Free Energy c, Total Energy c

Energy Calculationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/EnergyCalculation

Energy calculation is an activity where the energy of the system is computed within the given optimization constraints.
This activity does not specify the way the energy is calculated, it can be used to refer to a rigid calculation or also to energy minimization or optimization. See RelaxationDOF class for specifics about the constraints.
hat Super-Klassen
Simulation c
ist in der Domäne von
has relaxation DOF op

Energy Cutoffc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/EnergyCutoff

Energy cutoff is the input parameter that defines the maximum kinetic energy of plane waves included in the basis set for electronic structure calculations.
hat Super-Klassen
Input Parameter c

Entityc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#Entity

An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary.
ist definiert durch
http://www.w3.org/ns/prov-o#
ist in der Domäne von
wasAttributedTo op, wasDerivedFrom op, wasGeneratedBy op
ist in Range von
generated op, used op, wasDerivedFrom op
ist disjunkt zu
Activity c

Equation of State Fitc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/EquationOfStateFit

Equation of state is a relationship between the volume of a body and the pressure to which it is subjected. There are multiple proposed equations for fitting the values of the energy as a function of the volume obtained from ab-initio and molecular dynamics calculations.
hat Super-Klassen
Simulation Algorithm c
hat Member
Birch-Murnaghan ni, Murnaghan ni, Third-order polynomial fit ni, Vinet ni

Exchange Correlation Energy Functionalc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional

An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.
hat Sub-Klassen
Generalized Gradient Approximation c, Hybrid Functional c, Local Density Approximation c, Meta Generalized Gradient Approximation c
ist in Range von
has XC functional op

Exponentiationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Exponentiation

An arithmetic operation by which a number (the base) is raised to the power of another number (the exponent), symbolized by ** or ^. It represents repeated multiplication of the base by itself.
hat Super-Klassen
Mathematical Operation c
ist in der Domäne von
has base dp, has exponent dp

Flow Stressc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/FlowStress

hat Super-Klassen
Calculated Property c, Stress c

Forcec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Force

Force is a physical quantity that represents an interaction that causes mass to accelerate. It is a vector quantity, having both magnitude and direction.
According to Newton's second law of motion, force is the product of mass and acceleration (F = ma).
Source
https://doi.org/10.1351/goldbook.F02480
hat Super-Klassen
Physical Quantity c

Force Fieldc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MolecularForceField

Molecular force field is a type of interatomic potential that contains the functional forms used to describe the intra- and inter-molecular potential energy of a collection of atoms, and the corresponding parameters that will determine the energy of a given configuration.
Source
ISBN-13: 9780192524706
hat Super-Klassen
Interatomic Potential c

Formation Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/FormationEnergy

Formation energy is a property that quantifies the energy required to create a defect, molecule, or material from its constituent atoms or molecules in their standard states.
It is typically calculated as the difference between the total energy of the system containing the defect or structure and the total energy of the isolated constituent atoms or molecules.
hat Super-Klassen
Calculated Property c, Energy c

Free Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/FreeEnergy

hat Super-Klassen
Energy c

Free Energy Calculationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/FreeEnergyCalculation

Free energy calculation is an activity where the thermodynamic free energy of a system is computed, often under specific conditions such as constant temperature and pressure, to determine system stability or phase transitions.
hat Super-Klassen
Simulation c

Generalized Gradient Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/GeneralizedGradientApproximation

A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.
hat Super-Klassen
Exchange Correlation Energy Functional c

Gibbs Free Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/GibbsFreeEnergy

Gibbs free energy is a thermodynamic potential that measures the maximum amount of work that may be performed by a thermodynamically closed system at constant temperature and pressure.
hat Super-Klassen
Thermodynamic Free Energy c

Helmholtz Free Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/HelmholtzFreeEnergy

Helmholtz free energy is a thermodynamic potential that measures the useful work obtainable from a closed thermodynamic system at a constant temperature.
hat Super-Klassen
Thermodynamic Free Energy c

Hybrid Functionalc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/HybridFunctional

A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.
hat Super-Klassen
Exchange Correlation Energy Functional c
hat Sub-Klassen
Hybrid Generalized Gradient Approximation c, Hybrid Meta Generalized Gradient Approximation c

Hybrid Generalized Gradient Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation

A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with generalized gradient approximation.
hat Super-Klassen
Hybrid Functional c

Hybrid Meta Generalized Gradient Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/HybridMetaGeneralizedGradientApproximation

A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with meta generalized gradient approximation.
hat Super-Klassen
Hybrid Functional c

Input Parameterc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/InputParameter

Input Parameter is a parameter provided as input to the software tool performing the numerical calculations.
hat Super-Klassen
Simulation Parameter c
hat Sub-Klassen
Energy Cutoff c, KPoint Mesh c, Number Of Ionic Steps c, Periodic Boundary Condition c, Strain Rate c, Time Step c, Volume Range c
ist in Range von
has input parameter op

Interatomic Potentialc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/InteratomicPotential

Interatomic potentials, in the context of computer simulations, are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.
Source
https://en.wikipedia.org/wiki/Interatomic_potential
hat Sub-Klassen
Embedded Atom Model c, Force Field c, Lennard-Jones Potential c, Machine Learning Potential c, Modified Embedded Atom Model c, Stillinger-Weber Potential c
ist in Range von
has interatomic potential op

Kinetic Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/KineticEnergy

Kinetic energy is the energy due to motion.
Source
https://doi.org/10.1351/goldbook.K03402
hat Super-Klassen
Calculated Property c, Energy c

Kinetic Monte Carlo Methodc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/KineticMonteCarloMethod

Kinetic Monte Carlo Method is a variation of the Monte Carlo method, intended to simulate the time evolution of a process with known transition rates among states.
hat Super-Klassen
Monte Carlo Method c

KPoint Meshc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/KPointMesh

K-Point mesh type is an input parameter that indicates how the Bloch vectors (k points) used to sample the Brillouin zone are provided.
hat Super-Klassen
Input Parameter c
hat Member
Explicit KPoint Mesh ni, Gamma-Centered KPoint Mesh ni, Monkhorst Pack KPoint Mesh ni

Lengthc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Length

Length is a physical quantity that measures the distance between two points.
Length is can also be understood to mean the longest dimension of an object.
Source
https://doi.org/10.1351/goldbook.L03498
hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Simulation Cell Length c

Lennard-Jones Potentialc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Lennard-JonesPotential

Lennard-Jones Potential is a general two-body interatomic potential, which separates the interaction between atoms into a repulsive part, r^(–n), and attractive part, r^(–m), with (n > m).
Source
https://doi.org/10.1021/acs.jctc.4c00135
hat Super-Klassen
Interatomic Potential c

Local Density Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/LocalDensityApproximation

A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.
hat Super-Klassen
Exchange Correlation Energy Functional c

Machine Learning Potentialc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MachineLearningPotential

Machine Learning Potential is an interatomic potential which maps the 3N-dimensional configurational space of the system onto its potential energy surface, represented by a discrete set of DFT energies included in the training dataset.
Some of the most commonly used MLIP are: Atomic Cluster Expansion (ACE), Moment Tensor Potential (MTP) and Neural Network Potential (NNP)
Source
https://doi.org/10.1016/j.actamat.2021.116980
hat Super-Klassen
Interatomic Potential c

Massc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Mass

Mass is a physical quantity that defines the amount of matter of a body. Mass is force divided by acceleration.
Source
https://doi.org/10.1351/goldbook.M03709
hat Super-Klassen
Physical Quantity c

Mathematical Operationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MathematicalOperation

In mathematics, an operation is a function which takes zero or more input values (also called "operands" or "arguments") to a well-defined output value.
Source
https://en.wikipedia.org/wiki/Operation_(mathematics)
hat Super-Klassen
Activity c
hat Sub-Klassen
Addition c, Division c, Exponentiation c, Multiplication c, Subtraction c

Meta Generalized Gradient Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://w3id.org/mdo/calculation/MetaGeneralizedGradientApproximation

A MetaGeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient and the Kohn–Sham orbital kinetic energy density.
hat Super-Klassen
Exchange Correlation Energy Functional c

Modified Embedded Atom Modelc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ModifiedEmbeddedAtomModel

Modified Embedded Atom Model is an interatomic potential which extends EAM to include angular forces.
Source
https://doi.org/10.1103/PhysRevB.46.2727
hat Super-Klassen
Interatomic Potential c

Molecular Dynamicsc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MolecularDynamics

Molecular dynamics is a computational method for simulation of complex systems, modelled at the atomic level. The equations of motion are solved numerically to follow the time evolution of the system, allowing the derivation of kinetic and thermodynamic properties of interest by means of ‘computer experiments’.
Source
https://doi.org/10.1038/npg.els.0003048
hat Super-Klassen
Computational Method c

Molecular Staticsc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MolecularStatics

Molecular statics is a computational method that uses a constrained optimization technique to minimize the energy of the system at the atomic level. It is usually employed within a Molecular Dynamics framework.
hat Super-Klassen
Computational Method c

Monte Carlo Methodc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/MonteCarloMethod

Monte Carlo Method is a computational method that models the probability of different outcomes. The system is evolved to a new state which is chosen from a randomly generated ensemble of possible future states. Then, using some criteria, this new state is accepted or rejected with a certain probability.
hat Super-Klassen
Computational Method c
hat Sub-Klassen
Kinetic Monte Carlo Method c

Multiplicationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Multiplication

An arithmetic operation by which the product of two numbers is computed, symbolized by x or *.
Source
http://purl.obolibrary.org/obo/NCIT_C90596
hat Super-Klassen
Mathematical Operation c
ist in der Domäne von
has factor dp, has product dp

Nanoindentationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Nanoindentation

hat Super-Klassen
Simulation Algorithm c

Number Of Ionic Stepsc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/NumberOfIonicSteps

Number of ionic steps is a simulation parameter that refers to the total iterations performed in a simulation to update atomic positions based on forces until convergence is reached.
hat Super-Klassen
Input Parameter c, Output Parameter c

Organizationc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#Organization

An organization is a social or legal institution such as a company, society, etc.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Klassen
Agent c

Output Parameterc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/OutputParameter

Output Parameter is a parameter resulting from a software tool performing the numerical calculations.
hat Super-Klassen
Simulation Parameter c
hat Sub-Klassen
Number Of Ionic Steps c
ist in Range von
has output parameter op

Periodic Boundary Conditionc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/PeriodicBoundaryCondition

Periodic boundary conditions (PBCs) are input parameters that define the directions in which the simulation cell is replicated to approximate an infinite system.
hat Super-Klassen
Input Parameter c
hat Member
Periodicity in X-direction ni, Periodicity in Y-direction ni, Periodicity in Z-direction ni

Personc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#Person

Person agents are people.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Klassen
Agent c

Physical Quantityc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/PhysicalQuantity

Attribute of a phenomenon, body or substance that may be distinguished qualitatively and determined quantitatively.
Source
https://doi.org/10.1351/goldbook.Q04982
hat Sub-Klassen
Energy c, Force c, Length c, Mass c, Pressure c, Stress c, Temperature c, Time c, Volume c
ist in der Domäne von
has unit op, was calculated by op
ist in Range von
has simulation parameter op

Planec zurück zur Übersicht oder Klassenübersicht

IRI: http://purls.helmholtz-metadaten.de/cmso/Plane

In mathematics, a plane is a two-dimensional space or flat surface that extends indefinitely.
The equation of a plane is 𝑎 𝑥 + 𝑏 𝑦 + 𝑐 𝑧 + 𝑑 = 0 , where 𝑎 , 𝑏 , and 𝑐 are the components of the normal vector ⃑ 𝑛 = ( 𝑎 , 𝑏 , 𝑐 ) , which is perpendicular to the plane or any vector parallel to the plane.
ist in Range von
has plane op, has shear plane op

Point Defect Creationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/PointDefectCreation

Point defect creation is a type of structure manipulation to introduce a point defect, i.e. add, delete or substitute atoms.
hat Super-Klassen
Structure Manipulation c
hat Member
Add Atom ni, Delete Atom ni, Substitute Atom ni

Poisson's Ratioc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/PoissonsRatio

Poisson's ratio is a dimensionless property that quantifies the Poisson effect, which describes the deformation (expansion or contraction) of a material in the direction perpendicular to the applied load. It is the ratio of the transverse strain to the axial strain in a material subjected to uniaxial stress.
hat Super-Klassen
Calculated Property c

Potential Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/PotentialEnergy

Potential energy is the energy of position or orientation in a field of force.
Source
https://doi.org/10.1351/goldbook.P04778
hat Super-Klassen
Calculated Property c, Energy c

Pressurec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Pressure

Pressure is a physical quantity that expresses the normal force acting on a surface divided by the area of that surface.
Source
https://doi.org/10.1351/goldbook.P04819
hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Virial Pressure c

Quasi-Harmonic Approximationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/QuasiHarmonicApproximation

The Quasi-Harmonic Approximation (QHA) is a phonon-based model that extends the harmonic approximation by treating vibrational frequencies as volume-dependent, thereby accounting for thermal effects such as thermal expansion.
hat Super-Klassen
Simulation Algorithm c

Relaxation Degrees of Freedomc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/RelaxationDOF

Relaxation Degrees of Freedom are the degrees of freedom allowed for the relaxation of the simulation cell in an atomistic simulation.
The instances of this class indicate the type of relaxation allowed, i.e. relaxation of the atomic positions, cell volume and cell shape.
ist in Range von
has relaxation DOF op
hat Member
Atomic Position Relaxation ni, Cell Shape Relaxation ni, Cell Volume Relaxation ni

Rotationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Rotation

Rotation is a type of spatial transformation described by the motion of an object around a point or axis.
hat Super-Klassen
Spatial Transformation c

Shearc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Shear

Shear is a type of spatial transformation in which an object is distorted such that its shape changes while parallel lines remain parallel, but angles between them may change. This transformation shifts parts of the object in a specific direction, typically along one axis, while keeping the opposite axis fixed.
hat Super-Klassen
Spatial Transformation c
ist in der Domäne von
has shear plane op

Shear Modulusc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ShearModulus

Shear modulus, also known as the modulus of rigidity, is a measure of a material's resistance to shear deformation. It is defined as the ratio of shear stress (force per unit area applied parallel to the surface) to shear strain in the linear elastic region of the material.
hat Super-Klassen
Calculated Property c

Simulationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Simulation

In computational materials science, a simulation refers to the production of a computer model of a material system, for the purpose of imitating a process over time.
hat Super-Klassen
Activity c
hat Sub-Klassen
Energy Calculation c, Free Energy Calculation c
ist in der Domäne von
has input parameter op, has output parameter op, has simulation parameter op, uses simulation algorithm op

Simulation Algorithmc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationAlgorithm

A simulation algorithm is a computational method used to represent and approximate a system's behavior based on mathematical models and input parameters.
hat Sub-Klassen
ANNNI Model c, Barostat c, Compression Test c, Equation of State Fit c, Nanoindentation c, Quasi-Harmonic Approximation c, Tensile Test c, Thermodynamic Integration c, Thermostat c
ist in Range von
uses simulation algorithm op

Simulation Cellc zurück zur Übersicht oder Klassenübersicht

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCell

A simulation cell is a representation of the structure or system to be simulated. It is often a three-dimensional box (although not necessarily), where information about the crystal structure and material is contained.
ist in der Domäne von
has vector op

Simulation Cell Lengthc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationCellLength

The simulation cell length refers to the length (dimension) of the simulation cell or box.
hat Super-Klassen
Calculated Property c, Length c

Simulation Cell Volumec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationCellVolume

The simulation cell volume refers to the volume of the simulation cell or box.
hat Super-Klassen
Calculated Property c, Volume c

Simulation Parameterc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationParameter

Simulation parameter is a parameter for a software tool to perform numerical calculations.
hat Sub-Klassen
Input Parameter c, Output Parameter c
ist in der Domäne von
has unit op
ist in Range von
has simulation parameter op

Simulation Run Timec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationRunTime

Simulation run time is the actual elapsed time taken to execute a simulation on a computing system.
hat Super-Klassen
Time c

Simulation Timec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SimulationTime

Simulation time is the time that progresses within a simulation, independent of real-world time, used to model and analyze the simulated system's behavior.
hat Super-Klassen
Time c

SoftwareAgentc zurück zur Übersicht oder Klassenübersicht

IRI: http://www.w3.org/ns/prov#SoftwareAgent

A software agent is running software.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Klassen
Agent c

Spatial Transformationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SpatialTransformation

Spatial transformation is a type of structure manipulation to convert the coordinates of an image to the coordinates of a reference image.
The spatial transformations that involve translation or rotation are generally considered rigid body or Euclidean transformations, since the Euclidean distances within images are preserved. In contrast, the other ones are classified as non-rigid or elastic.
Source
https://doi.org/10.1561/0600000009
hat Super-Klassen
Structure Manipulation c
hat Sub-Klassen
Rotation c, Shear c, Translation c
ist in der Domäne von
has vector op

Specific Heat Capacityc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/SpecificHeatCapacity

hat Super-Klassen
Calculated Property c

Statistical Ensemblec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/StatisticalEnsemble

Statistical Ensemble is a collection of points in phase space. The points are distributed according to a probability density, which is determined by the chosen fixed macroscopic parameters (NPT, NVT, etc.). Each point represents a typical system at any particular instant of time.
Source
ISBN-13: 9780192524706
ist in Range von
has statistical ensemble op
hat Member
Canonical Ensemble ni, Grand Canonical Ensemble ni, Isoenthalpic–Isobaric Ensemble ni, Isothermal–Isobaric Ensemble ni, Microcanonical Ensemble ni

Stillinger-Weber Potentialc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/StillingerWeberPotential

Stillinger-Weber Potential is an interatomic potential comprising both two- and three-atom contributions to describe interactions in solid and liquid forms of Si (and other diamond structures).
Source
https://doi.org/10.1103/PhysRevB.31.5262
hat Super-Klassen
Interatomic Potential c

Strainc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Strain

hat Super-Klassen
Calculated Property c

Strain Ratec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/StrainRate

hat Super-Klassen
Input Parameter c

Stressc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Stress

hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Flow Stress c, Yield Stress c

Structure Manipulationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/StructureManipulation

Structure manipulation is an activity where methods are applied to a structure (e.g. atomic structure) to modify it.
hat Super-Klassen
Activity c
hat Sub-Klassen
Point Defect Creation c, Spatial Transformation c

Subtractionc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Subtraction

An arithmetic operation by which the removal of a number from another number or amount is computed, symbolized by the minus symbol -.
hat Super-Klassen
Mathematical Operation c
ist in der Domäne von
has difference dp, has minuend dp, has subtrahend dp

Temperaturec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Temperature

Temperature is a physical quantity that expresses the average measure of the kinetic energy of a system of particles.
hat Super-Klassen
Physical Quantity c

Tensile Testc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Tensile_Test

hat Super-Klassen
Simulation Algorithm c

Thermal Expansion Coefficientc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ThermalExpansionCoefficient

hat Super-Klassen
Calculated Property c

Thermodynamic Free Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ThermodynamicFreeEnergy

Thermodynamic free energy is the energy in a physical system that can be converted to do work.
hat Super-Klassen
Calculated Property c, Energy c
hat Sub-Klassen
Gibbs Free Energy c, Helmholtz Free Energy c

Thermodynamic Integrationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/ThermodynamicIntegration

Thermodynamic integration is a numerical method used to compute free energy differences between two states by integrating the average derivative of the system's energy with respect to a coupling parameter along a reversible path connecting the states.
It is commonly used in molecular simulations to calculate free energies of solvation, binding, or phase transitions.
hat Super-Klassen
Simulation Algorithm c

Thermostatc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Thermostat

Thermostat is an algorithm used in molecular dynamics simulations to control the system's temperature.
hat Super-Klassen
Simulation Algorithm c
hat Member
Andersen Thermostat ni, Berendsen Thermostat ni, Bussi-Donadio-Parrinello ni, Langevin ni, Nose-Hoover ni, Velocity Rescaling ni

Timec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Time

Time is a base quantity in the measuring system upon which SI is based used to sequence and measure duration of events.
Source
https://doi.org/10.1351/goldbook.T06375
hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Simulation Run Time c, Simulation Time c

Time Stepc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/TimeStep

Time step is an input parameter that indicates a discrete interval of simulated time used to update system state in molecular dynamics or other time-dependent simulations
hat Super-Klassen
Input Parameter c

Total Energyc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/TotalEnergy

In mechanics, it is the sum of potential energy and kinetic energy.
hat Super-Klassen
Calculated Property c, Energy c

Total Magnetic Momentc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/TotalMagneticMoment

Total magnetic moment is a property that quantifies the overall strength and direction of the magnetic field produced by a system, calculated as the vector sum of all individual magnetic moments contributed by its atoms, ions, or molecules.
hat Super-Klassen
Calculated Property c

Translationc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Translation

Translation is a type of spatial transformation described by the motion of every point of an object by the same distance in a given direction.
hat Super-Klassen
Spatial Transformation c

Unitc zurück zur Übersicht oder Klassenübersicht

IRI: http://qudt.org/schema/qudt/Unit

ist definiert durch
http://qudt.org/2.1/schema/qudt
ist in Range von
has unit op

Vectorc zurück zur Übersicht oder Klassenübersicht

IRI: http://purls.helmholtz-metadaten.de/cmso/Vector

Vector is a quantity that has a magnitude and direction.
ist in Range von
has vector op

Virial Pressurec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/VirialPressure

hat Super-Klassen
Calculated Property c, Pressure c

Volumec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/Volume

Volume is a physical quantity that measures the three-dimensional space contained within an object or shape.
hat Super-Klassen
Physical Quantity c
hat Sub-Klassen
Simulation Cell Volume c

Volume Rangec zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/VolumeRange

Volume range is an input parameter that indicates the predefined limits for the system's volume variation in a simulation.
hat Super-Klassen
Input Parameter c

Yield Stressc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/YieldStress

hat Super-Klassen
Calculated Property c, Stress c

Young’s Modulusc zurück zur Übersicht oder Klassenübersicht

IRI: https://purls.helmholtz-metadaten.de/asmo/YoungsModulus

Young's modulus is a property that quantifies the stiffness of a material, defined as the ratio of tensile stress (force per unit area) to tensile strain (proportional deformation in length) in the linear elastic region of a material's stress-strain curve.
hat Super-Klassen
Calculated Property c

Objekt Eigenschaften

actedOnBehalfOfop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#actedOnBehalfOf

An object property to express the accountability of an agent towards another agent. The subordinate agent acted on behalf of the responsible agent in an actual activity.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Agent c
hat Range
Agent c

generatedop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#generated

ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
influenced op
hat Domäne
Activity c
hat Range
Entity c
ist inverse zu
wasGeneratedBy op

has calculated propertyop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasCalculatedProperty

The relation between a computational sample and the calculated property.
hat Domäne
Computational Sample c
hat Range
Calculated Property c

has computational methodop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasComputationalMethod

The relation between an activity and the type of computation method employed.
hat Domäne
Activity c
hat Range
Computational Method c

has input parameterop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasInputParameter

The relation between a Simulation activity and the input parameters used.
hat Super-Eigenschaften
has simulation parameter op
hat Domäne
Simulation c
hat Range
Input Parameter c

has interatomic potentialop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasInteratomicPotential

The relation between an activity and the interatomic potential used.
hat Domäne
Activity c
hat Range
Interatomic Potential c

has output parameterop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasOutputParameter

The relation between a Simulation activity and the output parameters used.
hat Super-Eigenschaften
has simulation parameter op
hat Domäne
Simulation c
hat Range
Output Parameter c

has planeop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasPlane

hat Sub-Eigenschaften
has shear plane op
hat Range
Plane c

has relaxation DOFop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasRelaxationDOF

The relation between an Energy Calculation activity and the relaxation degrees of freedom set as constraints in the calculation.
hat Domäne
Energy Calculation c
hat Range
Relaxation Degrees of Freedom c

has shear planeop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasShearPlane

The relation between a Shear spatial transformation and a specific plane within a material where shear deformation is applied.
hat Super-Eigenschaften
has plane op
hat Domäne
Shear c
hat Range
Plane c

has simulation parameterop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasSimulationParameter

The relation between a Simulation activity and the simulation parameters used (or physical quantities used as simulation parameters).
hat Sub-Eigenschaften
has input parameter op, has output parameter op
hat Domäne
Simulation c
hat Range
Physical Quantity c or Simulation Parameter c

has statistical ensembleop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasStatisticalEnsemble

The relation between an activity and the statistical ensemble set in the simulation.
hat Domäne
Activity c
hat Range
Statistical Ensemble c

has unitop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasUnit

The relation between an entity and the unit of the quantity. (e.g. eV for energy cutoff)
hat Domäne
Calculated Property c or Physical Quantity c or Simulation Parameter c
hat Range
Unit c

has vectorop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://purls.helmholtz-metadaten.de/cmso/hasVector

The relation between an entity and its vectors.
hat Domäne
Simulation Cell c or Spatial Transformation c
hat Range
Vector c

has XC functionalop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://w3id.org/mdo/calculation/hasXCFunctional

hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.
hat Domäne
Density Functional Theory c
hat Range
Exchange Correlation Energy Functional c

influencedop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#influenced

ist definiert durch
http://www.w3.org/ns/prov-o#
hat Sub-Eigenschaften
generated op
ist inverse zu
wasInfluencedBy op

usedop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#used

A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven .
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Activity c
hat Range
Entity c

uses simulation algorithmop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/usesSimulationAlgorithm

The relation between a Simulation activity and a simulation algorithm used or implemented as part of the simulation or calculation.
hat Domäne
Simulation c
hat Range
Simulation Algorithm c

was calculated byop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/wasCalculatedBy

The relation between a calculated property and the activity through which it was obtained.
hat Domäne
Calculated Property c
Physical Quantity c
hat Range
Activity c

wasAssociatedWithop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasAssociatedWith

An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Activity c
hat Range
Agent c

wasAttributedToop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasAttributedTo

Attribution is the ascribing of an entity to an agent.
Attribution is the ascribing of an entity to an agent.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Entity c
hat Range
Agent c

wasDerivedFromop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasDerivedFrom

The more specific subproperties of prov:wasDerivedFrom (i.e., prov:wasQuotedFrom, prov:wasRevisionOf, prov:hadPrimarySource) should be used when applicable.
A derivation is a transformation of an entity into another, an update of an entity resulting in a new one, or the construction of a new entity based on a pre-existing entity.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Entity c
hat Range
Entity c

wasGeneratedByop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasGeneratedBy

ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Entity c
hat Range
Activity c
ist inverse zu
generated op

wasInfluencedByop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasInfluencedBy

Because prov:wasInfluencedBy is a broad relation, its more specific subproperties (e.g. prov:wasInformedBy, prov:actedOnBehalfOf, prov:wasEndedBy, etc.) should be used when applicable.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Sub-Eigenschaften
actedOnBehalfOf op, used op, wasAssociatedWith op, wasAttributedTo op, wasDerivedFrom op, wasGeneratedBy op, wasInformedBy op
hat Domäne
hat Range
ist inverse zu
influenced op

wasInformedByop zurück zur Übersicht oder Übersicht der Objekteigenschaften

IRI: http://www.w3.org/ns/prov#wasInformedBy

An activity a2 is dependent on or informed by another activity a1, by way of some unspecified entity that is generated by a1 and used by a2.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Super-Eigenschaften
wasInfluencedBy op
hat Domäne
Activity c
hat Range
Activity c

Daten Eigenschaften

endedAtTimedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: http://www.w3.org/ns/prov#endedAtTime

The time at which an activity ended. See also prov:startedAtTime.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Domäne
Activity c
hat Range
date Time

has addenddp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasAddend

A data property linking an addition with the addend value.
hat Domäne
Addition c
hat Range
float

has basedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasBase

A data property linking an exponentiation operation with the base value.
hat Domäne
Exponentiation c
hat Range
float

has differencedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasDifference

A data property linking a subtraction with the difference value.
hat Domäne
Subtraction c
hat Range
float

has dividenddp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasDividend

A data property linking a division with the dividend value.
hat Domäne
Division c
hat Range
float

has divisordp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasDivisor

A data property linking a division with the divisor value.
hat Domäne
Division c
hat Range
float

has exponentdp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasExponent

A data property linking an exponentiation operation with the exponent value.
hat Domäne
Exponentiation c
hat Range
float

has factordp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasFactor

A data property linking a multiplication with the factor value.
hat Domäne
Multiplication c
hat Range
float

has minuenddp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasMinuend

A data property linking a subtraction with the minuend value.
hat Domäne
Subtraction c
hat Range
float

has productdp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasProduct

A data property linking a multiplication with the product value.
hat Domäne
Multiplication c
hat Range
float

has quotientdp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasQuotient

A data property linking a division with the quotient value.
hat Domäne
Division c
hat Range
float

has referencedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasReference

A data property linking an entity with a reference (e.g. bibliographic) to another resource.
hat Domäne
Thing c
hat Range
any U R I

has subtrahenddp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasSubtrahend

A data property linking a subtraction with the subtrahend value.
hat Domäne
Subtraction c
hat Range
float

has sumdp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasSum

A data property linking an addition with the sum value.
hat Domäne
Addition c
hat Range
float

has valuedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: https://purls.helmholtz-metadaten.de/asmo/hasValue

A data property linking an entity to its value.
hat Domäne
Thing c
hat Range
float

startedAtTimedp zurück zur Übersicht oder Übersicht der Dateneigenschaften

IRI: http://www.w3.org/ns/prov#startedAtTime

The time at which an activity started. See also prov:endedAtTime.
ist definiert durch
http://www.w3.org/ns/prov-o#
hat Domäne
Activity c
hat Range
date Time

benannte Individuen

Add Atomni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/AddAtom

Substitution of an atom to create an impurity.
gehört zu
Point Defect Creation c
hat Fakten
definition ap "Substitution of an atom to create an impurity."

Andersen Barostatni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/AndersenBarostat

The Andersen barostat is a barostat method that couples the system to a pressure bath by introducing an extra degree of freedom (a "piston") to adjust the simulation box volume isotropically.
gehört zu
Barostat c
hat Fakten
definition ap "The Andersen barostat is a barostat method that couples the system to a pressure bath by introducing an extra degree of freedom (a "piston") to adjust the simulation box volume isotropically."

Andersen Thermostatni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/AndersenThermostat

The Andersen thermostat is a stochastic thermostat method that maintains the system's temperature by simulating random collisions with a fictitious heat bath. During these collisions, the momentum of randomly selected particles is instantaneously reassigned according to the Boltzmann distribution at the target temperature, controlled by a collision frequency parameter. This approach introduces temperature fluctuations while ensuring thermal equilibrium with the desired temperature.
Source
https://doi.org/10.1063/1.439486
gehört zu
Thermostat c
hat Fakten
definition ap "The Andersen thermostat is a stochastic thermostat method that maintains the system's temperature by simulating random collisions with a fictitious heat bath. During these collisions, the momentum of randomly selected particles is instantaneously reassigned according to the Boltzmann distribution at the target temperature, controlled by a collision frequency parameter. This approach introduces temperature fluctuations while ensuring thermal equilibrium with the desired temperature."
definition source ap https://doi.org/10.1063/1.439486

Atomic Position Relaxationni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/AtomicPositionRelaxation

Atomic positions are allowed to change in the calculation.
gehört zu
Relaxation Degrees of Freedom c
hat Fakten
definition ap "Atomic positions are allowed to change in the calculation."

Berendsen Barostatni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/BerendsenBarostat

The Berendsen barostat is a barostat method that controls system pressure by scaling the simulation box volume (and thus atomic coordinates) based on the difference between current and target pressures. It weakly couples the system to an external pressure bath for smooth equilibration.
gehört zu
Barostat c
hat Fakten
definition ap "The Berendsen barostat is a barostat method that controls system pressure by scaling the simulation box volume (and thus atomic coordinates) based on the difference between current and target pressures. It weakly couples the system to an external pressure bath for smooth equilibration."

Berendsen Thermostatni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/BerendsenThermostat

The Berendsen thermostat is a thermostat algorithm that adjusts the velocities of particles to control the system's temperature by rescaling them at each time step. It uses a damping parameter to determine how quickly the temperature approaches a desired value, allowing for a smooth temperature transition.
Source
https://doi.org/10.1007/978-94-009-6463-1_16
gehört zu
Thermostat c
hat Fakten
definition ap "The Berendsen thermostat is a thermostat algorithm that adjusts the velocities of particles to control the system's temperature by rescaling them at each time step. It uses a damping parameter to determine how quickly the temperature approaches a desired value, allowing for a smooth temperature transition."
definition source ap https://doi.org/10.1007/978-94-009-6463-1_16

Birch-Murnaghanni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/BirchMurnaghan

Equation of state proposed by Albert Francis Birch in 1947, based on the Murnaghan equation.
Source
https://doi.org/10.1103/PhysRev.71.809
https://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state
gehört zu
Equation of State Fit c
hat Fakten
definition ap "Equation of state proposed by Albert Francis Birch in 1947, based on the Murnaghan equation."
definition source ap https://doi.org/10.1103/PhysRev.71.809
definition source ap https://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state

Bussi-Donadio-Parrinelloni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/BussiDonadioParrinello

The Bussi-Donadio-Parrinello (BDP) thermostat, also known as canonical sampling through velocity rescaling (CSVR), is a thermostat algorithm designed to maintain a constant temperature while ensuring proper sampling of the canonical ensemble. This method extends the Berendsen thermostat by stochastically rescaling the velocities of particles, allowing the kinetic energy to fluctuate around a target value derived from the canonical equilibrium distribution.
Source
https://doi.org/10.1063/1.2408420
gehört zu
Thermostat c
hat Fakten
definition ap "The Bussi-Donadio-Parrinello (BDP) thermostat, also known as canonical sampling through velocity rescaling (CSVR), is a thermostat algorithm designed to maintain a constant temperature while ensuring proper sampling of the canonical ensemble. This method extends the Berendsen thermostat by stochastically rescaling the velocities of particles, allowing the kinetic energy to fluctuate around a target value derived from the canonical equilibrium distribution."
definition source ap https://doi.org/10.1063/1.2408420

Canonical Ensembleni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/CanonicalEnsemble

In the canonical ensemble the temperature, volume, and the number of particles of every species are kept constant.
Source
ISBN-13: 978-0323902922
gehört zu
Statistical Ensemble c
hat Fakten
definition ap "In the canonical ensemble the temperature, volume, and the number of particles of every species are kept constant."
definition source ap "ISBN-13: 978-0323902922"
alternative label ap "NVT ensemble"

Cell Shape Relaxationni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/CellShapeRelaxation

Cell shape is allowed to change in the calculation.
gehört zu
Relaxation Degrees of Freedom c
hat Fakten
definition ap "Cell shape is allowed to change in the calculation."

Cell Volume Relaxationni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/CellVolumeRelaxation

Cell volume is allowed to change in the calculation.
gehört zu
Relaxation Degrees of Freedom c
hat Fakten
definition ap "Cell volume is allowed to change in the calculation."

Delete Atomni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/DeleteAtom

Deletion of an atom to create a vacancy.
gehört zu
Point Defect Creation c
hat Fakten
definition ap "Deletion of an atom to create a vacancy."

Explicit KPoint Meshni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/ExplicitKPointMesh

An explicit k-point mesh refers to an input where the software will use exactly the points provided.
gehört zu
KPoint Mesh c
hat Fakten
definition ap "An explicit k-point mesh refers to an input where the software will use exactly the points provided."

Gamma-Centered KPoint Meshni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/GammaCenteredKPointMesh

A gamma-centered k-point mesh refers to a grid where the k-points are arranged symmetrically around the Gamma point (k = 0).
gehört zu
KPoint Mesh c
hat Fakten
definition ap "A gamma-centered k-point mesh refers to a grid where the k-points are arranged symmetrically around the Gamma point (k = 0)."

Grand Canonical Ensembleni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/GrandCanonicalEnsemble

In the grand canonical ensemble the temperature, volume, and the chemical potential are kept constant.
Source
ISBN-13: 978-0323902922
gehört zu
Statistical Ensemble c
hat Fakten
definition ap "In the grand canonical ensemble the temperature, volume, and the chemical potential are kept constant."
definition source ap "ISBN-13: 978-0323902922"
alternative label ap "µVT ensemble"

Isoenthalpic–Isobaric Ensembleni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/IsoenthalpicIsobaricEnsemble

In the isoenthalpic-isobaric ensemble the enthalpy, pressure, and the number of particles of every species are kept constant.
Source
ISBN-13: 978-0323902922
gehört zu
Statistical Ensemble c
hat Fakten
definition ap "In the isoenthalpic-isobaric ensemble the enthalpy, pressure, and the number of particles of every species are kept constant."
definition source ap "ISBN-13: 978-0323902922"
alternative label ap "NPH ensemble"

Isothermal–Isobaric Ensembleni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/IsothermalIsobaricEnsemble

In the isothermal-isobaric ensemble the temperature, pressure, and the number of particles of every species are kept constant.
Source
ISBN-13: 978-0323902922
gehört zu
Statistical Ensemble c
hat Fakten
definition ap "In the isothermal-isobaric ensemble the temperature, pressure, and the number of particles of every species are kept constant."
definition source ap "ISBN-13: 978-0323902922"
alternative label ap "NPT ensemble"

Langevinni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/Langevin

Langevin thermostat is a thermostat, which mimics the coupling of the system of interest to a thermal bath by modifying Newton's equations of motion in two ways: first, a ‘random force’ term is introduced: this is the stochastic element of the algorithm. Second, a deterministic ‘frictional force’ is added, proportional to particle velocities. The strength of these terms, and the prescribed temperature, are connected by the fluctuation–dissipation theorem.
Source
"Computer Simulation of Liquids", ISBN-13 : ‎978-0198556459
gehört zu
Thermostat c
hat Fakten
definition ap "Langevin thermostat is a thermostat, which mimics the coupling of the system of interest to a thermal bath by modifying Newton's equations of motion in two ways: first, a ‘random force’ term is introduced: this is the stochastic element of the algorithm. Second, a deterministic ‘frictional force’ is added, proportional to particle velocities. The strength of these terms, and the prescribed temperature, are connected by the fluctuation–dissipation theorem."
definition source ap ""Computer Simulation of Liquids", ISBN-13 : ‎978-0198556459"

Microcanonical Ensembleni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/MicrocanonicalEnsemble

In the microcanonical ensemble the energy, volume, and the number of particles of every species are kept constant.
Source
ISBN-13: 978-0323902922
gehört zu
Statistical Ensemble c
hat Fakten
definition ap "In the microcanonical ensemble the energy, volume, and the number of particles of every species are kept constant."
definition source ap "ISBN-13: 978-0323902922"
alternative label ap "NVE ensemble"

Monkhorst Pack KPoint Meshni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/MonkhorstPackKPointMesh

A Monkhorst-Pack k-point mesh refers to a regular grid of k-points for sampling the Brillouin zone.
gehört zu
KPoint Mesh c
hat Fakten
definition ap "A Monkhorst-Pack k-point mesh refers to a regular grid of k-points for sampling the Brillouin zone."

Murnaghanni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/Murnaghan

Equation of state proposed by Francis D. Murnaghan in 1944. The Murnaghan equation is derived, under certain assumptions, from the equations of continuum mechanics. It involves two adjustable parameters: the modulus of incompressibility K0 and its first derivative with respect to the pressure, K′0, both measured at ambient pressure.
Source
https://en.wikipedia.org/wiki/Murnaghan_equation_of_state
"Finite Deformation of an Elastic Solid", Applied mathematics series, ISSN 0272-1643
gehört zu
Equation of State Fit c
hat Fakten
definition ap "Equation of state proposed by Francis D. Murnaghan in 1944. The Murnaghan equation is derived, under certain assumptions, from the equations of continuum mechanics. It involves two adjustable parameters: the modulus of incompressibility K0 and its first derivative with respect to the pressure, K′0, both measured at ambient pressure."
definition source ap https://en.wikipedia.org/wiki/Murnaghan_equation_of_state
definition source ap ""Finite Deformation of an Elastic Solid", Applied mathematics series, ISSN 0272-1643"

Nose-Hooverni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/NoseHoover

The Nosé–Hoover thermostat is a deterministic algorithm for constant-temperature molecular dynamics simulations. Nosé–Hoover thermostat maintains constant-temperature condition (canonical ensemble) by connecting the system to a heat bath through an additional degree of freedom.
Source
https://doi.org/10.1063%2F1.447334
https://doi.org/10.1103%2FPhysRevA.31.1695
gehört zu
Thermostat c
hat Fakten
definition ap "The Nosé–Hoover thermostat is a deterministic algorithm for constant-temperature molecular dynamics simulations. Nosé–Hoover thermostat maintains constant-temperature condition (canonical ensemble) by connecting the system to a heat bath through an additional degree of freedom."
definition source ap https://doi.org/10.1063%2F1.447334
definition source ap https://doi.org/10.1103%2FPhysRevA.31.1695

Parrinello-Rahmanni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/ParrinelloRahman

The Parrinello-Rahman barostat is a barostat method that controls system pressure by allowing both the volume and shape of the simulation box to fluctuate.
gehört zu
Barostat c
hat Fakten
definition ap "The Parrinello-Rahman barostat is a barostat method that controls system pressure by allowing both the volume and shape of the simulation box to fluctuate."

Periodicity in X-directionni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/PeriodicityInXdirection

Input parameter defining whether periodicity in the X-axis of the simulation cell is enabled.
In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.
gehört zu
Periodic Boundary Condition c
hat Fakten
definition ap "Input parameter defining whether periodicity in the X-axis of the simulation cell is enabled."

Periodicity in Y-directionni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/PeriodicityInYdirection

Input parameter defining whether periodicity in the Y-axis of the simulation cell is enabled.
In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.
gehört zu
Periodic Boundary Condition c
hat Fakten
definition ap "Input parameter defining whether periodicity in the Y-axis of the simulation cell is enabled."

Periodicity in Z-directionni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/PeriodicityInZdirection

Input parameter defining whether periodicity in the Z-axis of the simulation cell is enabled.
In most cases, it refers to the use of periodic boundary conditions in molecular dynamics.
gehört zu
Periodic Boundary Condition c
hat Fakten
definition ap "Input parameter defining whether periodicity in the Z-axis of the simulation cell is enabled."

Substitute Atomni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/SubstituteAtom

Substitution of an atom to create an impurity.
gehört zu
Point Defect Creation c
hat Fakten
definition ap "Substitution of an atom to create an impurity."

Third-order polynomial fitni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/ThirdOrderPolynomialFit

EOS calculation using a third-order polynomial fit.
gehört zu
Equation of State Fit c
hat Fakten
definition ap "EOS calculation using a third-order polynomial fit."

Velocity Rescalingni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/VelocityRescaling

Velocity rescaling is a simple thermostat method used in molecular dynamics simulations to maintain a constant temperature by adjusting particle velocities at each time step. It resets the temperature of a group of atoms by explicitly rescaling their velocities.
gehört zu
Thermostat c
hat Fakten
definition ap "Velocity rescaling is a simple thermostat method used in molecular dynamics simulations to maintain a constant temperature by adjusting particle velocities at each time step. It resets the temperature of a group of atoms by explicitly rescaling their velocities."

Vinetni zurück zur Übersicht oder Übersicht der benannten Individuen

IRI: https://purls.helmholtz-metadaten.de/asmo/Vinet

Equation of state proposed by Pascal Vinet in 1987. It is a modification of the Birch–Murnaghan equation of state.
Source
https://doi.org/10.1103/PhysRevB.35.1945
https://en.wikipedia.org/wiki/Rose%E2%80%93Vinet_equation_of_state
gehört zu
Equation of State Fit c
hat Fakten
definition ap "Equation of state proposed by Pascal Vinet in 1987. It is a modification of the Birch–Murnaghan equation of state."
definition source ap https://doi.org/10.1103/PhysRevB.35.1945
definition source ap https://en.wikipedia.org/wiki/Rose%E2%80%93Vinet_equation_of_state
alternative label ap Rose–Vinet

Legende zurück zu ToC

c: Klassen
op: Object Properties
dp: Data Properties
ni: Named Individuals
ep: External Properties

änderungen seit der letzten Version

Klassen

Hinzugefügte Klassen

Object Properties

Modifizierte Object Properties
Hinzugefügte Object Properties

Data Properties

Danksagung zurück zum Inhaltsverzeichnis

Die Autoren bedanken sich beiSilvio Peroni für die Entwicklung von LODE, einer Umgebung zur Live-OWL-Dokumentation, die im Abschnitt Querverweise für die Darstellung verwendet wird, bei Daniel Garijo für die Entwicklung von Widoco, welches für die Templates in dieser Anwendung verwendet wird.