Schema Documentation¶

This section contains auto-generated documentation for the NOMAD simulations schema.

The schema is organized into vertical domains, each covering a specific aspect of simulation metadata:

Simulation Entry ¶

Root entry point for simulations: Simulation, BaseSimulation, and Program

Key sections: Simulation, BaseSimulation, Program

Model System ¶

Root ModelSystem section with direct representation relationships and complete system tree

Key sections: ModelSystem, Representation, AlternativeRepresentation

Alternative Representations ¶

AlternativeRepresentation subsection details: transforms and mapping to a reference representation

Key sections: AlternativeRepresentation

Chemical Formula ¶

Chemical formulas in different formats: descriptive, reduced, IUPAC, Hill, anonymous

Key sections: ChemicalFormula

Particle States ¶

Complete particle state hierarchy: ParticleState base class, AtomsState with detailed atomic properties, and CGBeadState

Key sections: ParticleState, AtomsState, CGBeadState, AtomicOrbitals, CoreHole, HubbardInteractions

Symmetry ¶

Crystallographic symmetry: local/global symmetry, space groups, point groups, Bravais lattices

Key sections: LocalSymmetry, LocalCrystalSymmetry, GlobalSymmetry, GlobalCrystalSymmetry

Model Method ¶

Base method hierarchy: BaseModelMethod, ModelMethod, and ModelMethodElectronic

Key sections: BaseModelMethod, ModelMethod, ModelMethodElectronic

Force Field ¶

Classical force-field model method branch rooted at ForceField

Key sections: ModelMethod, ForceField, Potential

Model Method Electronic ¶

Electronic method subclasses branching from ModelMethodElectronic

Key sections: ModelMethodElectronic, DFT, TB, xTB, Wannier, SlaterKoster, ExcitedStateMethodology, Screening, GW, BSE, TDDFT, HF, CC, CI, PerturbationMethod, CoreHoleSpectra, DMFT

Numerical Settings ¶

Computational parameters: meshes, basis sets, convergence, and discretization

Key sections: NumericalSettings, Mesh, KMesh, KLinePath, KSpace, Smearing, SelfConsistency, ForceCalculations, BasisSetComponent, PlaneWaveBasisSet, APWPlaneWaveBasisSet, AtomCenteredFunction

Outputs ¶

Base output structure and common property definitions

Key sections: Outputs, SCFSteps, PhysicalProperty

Electronic Structure Properties ¶

Electronic eigenvalues, band structures, DOS, band gaps, occupancies, and Fermi surfaces

Key sections: BaseElectronicEigenvalues, ElectronicEigenvalues, ElectronicBandStructure, ElectronicBandGap, DOSProfile, ElectronicDensityOfStates, Occupancy, FermiSurface

Many-Body Properties ¶

Green's functions, self-energies, hybridization, quasiparticle weights, hopping matrices

Key sections: BaseGreensFunction, ElectronicGreensFunction, ElectronicSelfEnergy, HybridizationFunction, QuasiparticleWeight, HoppingMatrix, CrystalFieldSplitting

Physical Property Backbone ¶

Shared base classes for physical-property types and their common metadata structure

Key sections: PhysicalProperty, ErrorEstimate, BaseElectronicEigenvalues, BaseGreensFunction, BaseEnergy, BaseForce, SpectralProfile

Spectroscopic Properties ¶

Spectroscopic properties: absorption, XAS, and dielectric functions

Key sections: SpectralProfile, AbsorptionSpectrum, XASSpectrum, Permittivity

Thermodynamic Properties ¶

Thermodynamic properties: energies, forces, pressure, temperature, and state functions

Key sections: BaseEnergy, TotalEnergy, KineticEnergy, PotentialEnergy, Heat, Work, InternalEnergy, Enthalpy, GibbsFreeEnergy, HelmholtzFreeEnergy, ChemicalPotential, VirialTensor, BaseForce, TotalForce, Pressure, Volume, Temperature, Entropy, HeatCapacity, MassDensity, Hessian

Workflow Core ¶

Core workflow hierarchy and shared method/results structures

Key sections: SimulationTask, SimulationTaskReference, SimulationWorkflow, SerialWorkflow, ParallelWorkflow, SimulationWorkflowModel, SimulationWorkflowMethod, WorkflowTime, SimulationWorkflowResults, SerialWorkflowResults, WorkflowConvergenceTarget, WorkflowConvergenceResults

Beyond-DFT Workflow Family ¶

Beyond-DFT workflow base classes and derived GW/TB/DMFT/XS specializations

Key sections: SerialWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, ElectronicStructureResults, BeyondDFTWorkflow, BeyondDFTMethod, BeyondDFTResults, DFTGWWorkflow, DFTGWMethod, DFTGWResults, DFTTBWorkflow, DFTTBMethod, DFTTBResults, DFTTBDMFTWorkflow, DFTTBDMFTMethod, DFTTBDMFTResults, DMFTMaxEntWorkflow, DMTMaxEntMethod, DMTMaxEntResults, XSWorkflow, XSMethod, XSResults

Beyond-HF Workflow Family ¶

Beyond-HF workflow base classes with CC and CI derived branches

Key sections: SerialWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, ElectronicStructureResults, BeyondHFWorkflow, BeyondHFMethod, BeyondHFResults, HFCCWorkflow, HFCCMethod, HFCCResults, HFCIWorkflow, HFCIMethod, HFCIResults

Elastic Workflow ¶

Elastic-constant workflow with thermodynamics-derived result structures

Key sections: SimulationWorkflow, SimulationWorkflowMethod, ThermodynamicsResults, Elastic, ElasticMethod, ElasticResults, StrainDiagrams

Equation of State Workflow ¶

Parallel equation-of-state workflow with EOS fitting results

Key sections: ParallelWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, EquationOfState, EquationOfStateMethod, EquationOfStateResults, EOSFit

Geometry Optimization Workflow ¶

Geometry-optimization workflow with convergence-aware method/results modeling

Key sections: SerialWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, WorkflowConvergenceTarget, GeometryOptimization, GeometryOptimizationModel, GeometryOptimizationMethod, GeometryOptimizationResults

Molecular Dynamics Workflow ¶

Molecular-dynamics workflow with thermostat/barostat/shear settings and ensemble outputs

Key sections: SerialWorkflow, SerialWorkflowResults, SimulationWorkflowMethod, NumericalSettings, PhysicalProperty, MDSettings, ThermostatParameters, BarostatParameters, ShearParameters, FreeEnergyCalculationParameters, Lambdas, EnsembleProperty, CorrelationFunction, RadialDistributionFunction, DiffusionConstant, MeanSquaredDisplacement, MolecularDynamics, MolecularDynamicsMethod, MolecularDynamicsResults

Phonon Workflow ¶

Phonon workflow specialization with method/results classes

Key sections: SimulationWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, Phonon, PhononMethod, PhononResults

Photon Polarization Workflow ¶

Parallel photon-polarization workflow and polarization-resolved results

Key sections: ParallelWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, PhotonPolarizationWorkflow, PhotonPolarizationMethod, PhotonPolarizationResults

Single-Point Workflow ¶

Single-point workflow and its method/results classes

Key sections: SimulationWorkflow, SimulationWorkflowMethod, SimulationWorkflowResults, SinglePoint, SinglePointMethod, SinglePointResults

Thermodynamics Workflow ¶

Thermodynamics workflow for free-energy and thermodynamic property calculations

Key sections: SerialWorkflow, SerialWorkflowResults, SimulationWorkflowMethod, Thermodynamics, ThermodynamicsMethod, ThermodynamicsResults

Workflow Convergence ¶

Convergence target classes and workflow-level convergence result structures

Key sections: WorkflowConvergenceTarget, EnergyConvergenceTarget, ForceConvergenceTarget, PotentialConvergenceTarget, ChargeConvergenceTarget, WavefunctionConvergenceTarget, WorkflowConvergenceResults, SimulationWorkflowModel, SimulationWorkflowResults, GeometryOptimizationModel, GeometryOptimizationResults

Workflow Trajectory Properties ¶

Serial-workflow trajectory/configurational property subsections

Key sections: SerialWorkflowResults, ConfigurationalProperty, Temperatures, Pressures, RadiiOfGyration, FreeEnergyCalculations