matcalc package
Calculators for materials properties from the potential energy surface.
Subpackages
Submodules
- matcalc._adsorption module
- matcalc._base module
- matcalc._cli module
- matcalc._elasticity module
ElasticityCalcElasticityCalc.calculatorElasticityCalc.norm_strainsElasticityCalc.shear_strainsElasticityCalc.fmaxElasticityCalc.symmetryElasticityCalc.relax_structureElasticityCalc.relax_deformed_structuresElasticityCalc.use_equilibriumElasticityCalc.units_GPaElasticityCalc.relax_calc_kwargsElasticityCalc._abc_implElasticityCalc._elastic_tensor_from_strains()ElasticityCalc.calc()
- matcalc._eos module
- matcalc._gb module
- matcalc._interface module
- matcalc._lammps module
LAMMPSMDCalcLAMMPSMDCalc.calculatorLAMMPSMDCalc.temperatureLAMMPSMDCalc.ensembleLAMMPSMDCalc.timestepLAMMPSMDCalc.stepsLAMMPSMDCalc.pressureLAMMPSMDCalc.logintervalLAMMPSMDCalc.relax_structureLAMMPSMDCalc.framesLAMMPSMDCalc.settingsLAMMPSMDCalc.relax_calc_kwargsLAMMPSMDCalc._abc_implLAMMPSMDCalc._generate_fix_command()LAMMPSMDCalc.calc()LAMMPSMDCalc.write_inputs()
- matcalc._md module
- matcalc._neb module
- matcalc._phonon module
PhononCalcPhononCalc.calculatorPhononCalc.atom_dispPhononCalc.min_lengthPhononCalc.supercell_matrixPhononCalc.fmaxPhononCalc.max_stepsPhononCalc.optimizerPhononCalc.relax_structurePhononCalc.relax_calc_kwargsPhononCalc.imaginary_freq_tolPhononCalc.on_imaginary_modesPhononCalc.fix_imaginary_attemptsPhononCalc.symprecPhononCalc.write_force_constantsPhononCalc.write_band_structurePhononCalc.write_total_dosPhononCalc.write_phononPhononCalc._abc_implPhononCalc._check_imaginary_modes()PhononCalc._rattle_structure()PhononCalc._relax_structure()PhononCalc._resolve_imaginary_modes()PhononCalc._run_phonopy()PhononCalc.calc()
- matcalc._phonon3 module
Phonon3CalcPhonon3Calc.calculatorPhonon3Calc.fc2_supercellPhonon3Calc.fc3_supercellPhonon3Calc.mesh_numbersPhonon3Calc.disp_kwargsPhonon3Calc.thermal_conductivity_kwargsPhonon3Calc.relax_structurePhonon3Calc.relax_calc_kwargsPhonon3Calc.fmaxPhonon3Calc.optimizerPhonon3Calc.write_phonon3Phonon3Calc.write_kappaPhonon3Calc._abc_implPhonon3Calc.calc()
- matcalc._qha module
QHACalcQHACalc.calculatorQHACalc.pressureQHACalc.fmaxQHACalc.max_stepsQHACalc.optimizerQHACalc.eosQHACalc.allow_shape_changeQHACalc.relax_structureQHACalc.relax_calc_kwargsQHACalc.phonon_calc_kwargsQHACalc.scale_factorsQHACalc._abc_implQHACalc._calculate_thermal_properties()QHACalc._collect_properties()QHACalc._scale_structure()QHACalc._write_output_files()QHACalc.calc()
- matcalc._relaxation module
RelaxCalcRelaxCalc.calculatorRelaxCalc.optimizerRelaxCalc.max_stepsRelaxCalc.traj_fileRelaxCalc.intervalRelaxCalc.fmaxRelaxCalc.relax_atomsRelaxCalc.relax_cellRelaxCalc.cell_filterRelaxCalc.cell_filter_kwargsRelaxCalc.perturb_distanceRelaxCalc.fix_symmetryRelaxCalc.fix_atomsRelaxCalc.symprecRelaxCalc._abc_implRelaxCalc.calc()
- matcalc._stability module
- matcalc._surface module
- matcalc.benchmark module
- matcalc.config module
- matcalc.units module
- matcalc.utils module
PESCalculatorPESCalculator.potentialPESCalculator.stress_weightPESCalculator._abc_implPESCalculator.calculate()PESCalculator.implemented_propertiesPESCalculator.load_ace()PESCalculator.load_deepmd()PESCalculator.load_gap()PESCalculator.load_matgl()PESCalculator.load_mtp()PESCalculator.load_nequip()PESCalculator.load_nnp()PESCalculator.load_snap()PESCalculator.load_universal()
UNIVERSAL_CALCULATORSUNIVERSAL_CALCULATORS.CHGNetUNIVERSAL_CALCULATORS.DeePMDUNIVERSAL_CALCULATORS.FAIRChemUNIVERSAL_CALCULATORS.GRACEUNIVERSAL_CALCULATORS.M3GNetUNIVERSAL_CALCULATORS.MACEUNIVERSAL_CALCULATORS.MatterSimUNIVERSAL_CALCULATORS.ORBUNIVERSAL_CALCULATORS.PBEUNIVERSAL_CALCULATORS.PETMADUNIVERSAL_CALCULATORS.SevenNetUNIVERSAL_CALCULATORS.TensorNetUNIVERSAL_CALCULATORS.TensorPotentialUNIVERSAL_CALCULATORS.r2SCAN
to_ase_atoms()to_pmg_molecule()to_pmg_structure()