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MLatom 3.5.0

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@dralgroup dralgroup released this 14 Jul 08:11
· 111 commits to main since this release
v3.5.0
536ffce

A major release adding quasi-classical molecular dynamics:

  • Sampling from the harmonic quantum Boltzmann distribution.
  • Quasi-classical molecular dynamics / quasi-classical trajectories (QCT) (tutorial).

Install: pip install mlatom==3.5.0 · full release notes · documentation

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