VASPml library: Revision history

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24 January 2025

23 January 2025

22 January 2025

18 October 2024

  • curprev 10:0010:00, 18 October 2024Singraber talk contribs 5,909 bytes −138 No edit summary
  • curprev 09:0209:02, 18 October 2024Singraber talk contribs 6,047 bytes +6,047 Created page with "'''VASPml''' is a C++ library accompanying '''VASP''', providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside '''VASP'''. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point '''VASPml''' is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software..."