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atsim-potentials

Community

Tools and python module to assist in tabulation of pair and EAM potentials for atomistic simulation.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::atsim-potentials

Usage Tracking

0.4.1
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0.3.0
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Downloads (Last 6 months): 0

Description

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.

About

Summary

Tools and python module to assist in tabulation of pair and EAM potentials for atomistic simulation.

Last Updated

Dec 22, 2022 at 23:01

License

Apache-2.0

Total Downloads

8.6K

Supported Platforms

noarch