Classical simulation codes typically contain a good selection of analytical forms for describing atomic interactions. Sometimes however, you may need to use a potential that is not directly supported by the code. Luckily, most simulation codes allow you to provide tabulated potentials in which energies and forces, for a range of interatomic separations, are pre-calculated and specified as rows within a text file. The
atsim.potentials package provides python modules to make the specification and tabulation of pair- and many-body potentials straightforward and consistent.
The following codes are supported for pair-potential tabulation:
Embedded Atom Model (EAM) potential tabulation is supported in the following formats:
- Pair Potential Tabulation
- Embedded Atom Method (EAM) Tabulation
- List of Examples
- API Reference
atsim.potentials was developed by Michael Rushton, if you have any problems, suggestions or queries please get in touch (contact details are available from my homepage).