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Testing framework for silicon interatomic potentials
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models added glue.xml, the pairwise repulsive potential to which the soap mo… Jan 26, 2019
Example.ipynb import silicon testing framework May 21, 2018


Testing framework for silicon interatomic potentials

This is a lightweight set of python scripts that facilitate the testing of predictions of interatomic potentials for a wide range of material properties. The Atomic Simulation Environment is used to "tie together" the potentials and the tests. ASE includes an interface to LAMMPS, so models can be created through that route as well.

Feel free to fork this code to create tests for other materials!


  • models directory containing each model (DFTB and analytical interatomic potentials)
  • tests scripts for doing tests
  • share utilities used by tests
  • test-runner place to run tests, including script "" that actually runs a given test with a given model
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