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MLatom 3.19.1

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@dralgroup dralgroup released this 14 Jul 08:12
· 37 commits to main since this release
v3.19.1
f1843d6
  • Langevin thermostat (NVT).
  • Hessian prediction in the KREG model.
  • Optimization of conical intersections (tutorial).

Install: pip install mlatom==3.19.1 · full release notes · documentation

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