tfep.potentials.tblite

Modules and functions to compute semiempirical QM energies and gradients with tblite.

The function/classes in this module wrap a tblite ``Calculator``s and makes it compatible with PyTorch.

See also

tblite

https://tblite.readthedocs.io/en/latest/index.html

Functions

tblite_potential_energy(batch_positions, ...)

PyTorch-differentiable potential energy using tblite.

Classes

TBLitePotential(method, numbers[, ...])	Potential energy and gradients with tblite.
TBLitePotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable potential energy using tblite.