matcalc package
Calculators for materials properties.
Subpackages
Submodules
- matcalc._base module
- matcalc._cli module
- matcalc._elasticity module
- matcalc._eos module
- matcalc._lammps module
- matcalc._md module
- matcalc._neb module
- matcalc._phonon module
- matcalc._phonon3 module
- matcalc._qha module
- matcalc._relaxation module
- matcalc._stability module
- matcalc._surface module
- matcalc.benchmark module
- matcalc.config module
- matcalc.units module
- matcalc.utils module
PESCalculatorPESCalculator._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_structure()