# 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.

## Features¶

• 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:
• DYNAMO - as used by LAMMPS and several other codes:
• Support for LAMMPS eam, eam/fs, eam/alloy pair-styles.
• DL_POLY: write TABEAM formatted files.
• No programming required: atsim.potentials can 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.potentials potential 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.

## Contact¶

atsim.potentials was developed by Michael Rushton, if you have any problems, suggestions or queries please get in touch at m.j.d.rushton@gmail.com