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MLatom 3.15.0

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@dralgroup dralgroup released this 14 Jul 08:11
· 69 commits to main since this release
v3.15.0
e7724d4
  • Fine-tuning of universal ANI models (tutorial).

Paper: Towards Accurate and Efficient Anharmonic Vibrational Frequencies with ANI-1ccx-gelu and Its Fine-Tuning, ChemRxiv 2024.

Install: pip install mlatom==3.15.0 · full release notes · documentation

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