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max-veit/velociraptor: First stable release

  • Max Veit (Creator)
  • David M. Wilkins (Creator)

Dataset

Description

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 Explicitly supported: TENSOAP and librascal
Date made available6 Mar 2023
PublisherZenodo

Dataset Licences

  • Other

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