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@max-veit max-veit released this 06 Mar 13:25
1f944b3

Post-hoc tagging this latest stable version as a release, since it's essentially the version used in both of the papers that used this code: dipoles paper and BaTiO3 paper.

Features:

  • Fit SOAP-based scalar and vector models for the molecular dipole
  • Use (λ-)SOAP kernels from arbitrary source