modelforge.utils.prop

Module of dataclass definitions of properties.

Classes

BatchData(nnp_input, metadata)
Metadata(per_system_energy, ...[, ...])	A class to structure metadata for neural network potentials.
NNPInput(atomic_numbers, positions, ...[, ...])
PropertyNames(atomic_numbers, positions, E)
SpeciesAEV(species, aevs)	Create new instance of SpeciesAEV(species, aevs)
SpeciesEnergies(species, energies)	Create new instance of SpeciesEnergies(species, energies)