pele.potentials

Module source

Potentials (pele.potentials)

This module exports native potential bindings and Python implementations. The reference below groups the available models and wrappers by purpose.

Potential interface

Python potentials can derive from these base classes.

When creating a potential, implement getEnergy(). Many routines also use gradients, so implement getEnergyGradient() to avoid calculating them numerically. See Creating Your Potential for a worked example.

Pair potentials

Inverse-power potentials

Many-body potentials

Harmonic and Gaussian potentials

Spin potentials

Potential wrappers

Cost and test functions

External potentials

LAMMPSPotential is available when the optional LAMMPS dependency is installed. See the Python adapter source and native adapter source for its energy and gradient interface.