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

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