matcalc package
Calculators for materials properties.
Submodules
- matcalc._base module
- matcalc._cli module
- matcalc._elasticity module
- matcalc._eos 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()
get_ase_optimizer()is_ase_optimizer()