matgl.apps package

This package implements specific applications of matgl models. An example is their use for fitting interatomic potentials parameterizing the potential energy surface (PES).

matgl.apps.pes module

Implementation of Interatomic Potentials.

class matgl.apps.pes.Potential(model: nn.Module, data_mean: torch.Tensor | None = None, data_std: torch.Tensor | None = None, element_refs: np.ndarray | None = None, calc_forces: bool = True, calc_stresses: bool = True, calc_hessian: bool = False, calc_site_wise: bool = False)

Bases: Module, IOMixIn

A class representing an interatomic potential.

Initialize Potential from a model and elemental references.

• Parameters:
  • model – Model for predicting energies.
  • data_mean – Mean of target.
  • data_std – Std dev of target.
  • element_refs – Element reference values for each element.
  • calc_forces – Enable force calculations.
  • calc_stresses – Enable stress calculations.
  • calc_hessian – Enable hessian calculations.
  • calc_site_wise – Enable site-wise property calculation.

forward(g: dgl.DGLGraph, state_attr: torch.Tensor | None = None, l_g: dgl.DGLGraph | None = None)

• Parameters:
  • g – DGL graph
  • state_attr – State attrs
  • l_g – Line graph.
• Returns: (energies, forces, stresses, hessian) or (energies, forces, stresses, hessian, site-wise properties)