autoplex.data.phonons.flows

Flows to create training data for ML potentials.

Classes

DFTPhononMaker	Adapted PhononMaker to calculate harmonic phonons with VASP and Phonopy.
IsoAtomMaker	Maker to generate DFT data for ML potential fitting from isolated atoms.
IsoAtomStaticMaker	Maker to create Isolated atoms static (VASP) jobs.
MLPhononMaker	Maker to calculate harmonic phonons with a force field.
RandomStructuresDataGenerator	Maker to generate DFT labelled training data for ML potential fitting based on random atomic displacements.
TYPE_CHECKING	bool(x) -> bool
TightDFTStaticMaker	Adapted phonon displacement maker for static calculation.