atsim.potentials - Potential Model Tabulation for Atomic Scale Simulation¶
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.
- Pair-Potential Tabulation: Effective pair-potentials can be tabulated for multiple codes including:
- Many-Bodied Potentials: Embedded Atom Model (EAM) potential tabulation is supported in the following formats:
- No programming required:
atsim.potentialscan be driven using its own potential definition format. Using simple configuration files complex models can be defined and tabulated without requiring any programming experience.
- Potential forms: comes pre-loaded with a wide range of common-potential types.
- Potential splining: join different potentials together with splines.
- Flexible: the
atsim.potentialspotential definition format allows the use of arbitrary mathematical formulae to define new potential functions. If this isn’t sufficient it also provides a powerful Python API which should allow most tabulation tasks to be achieved.
- User Guide
- List of Examples
- API Reference
atsim.potentials was developed by Michael Rushton, if you have any problems, suggestions or queries please get in touch at firstname.lastname@example.org