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MLatom 3.16.2

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@dralgroup dralgroup released this 14 Jul 08:12
· 60 commits to main since this release
v3.16.2
70edc63
  • Calculate bond lengths, angles, and dihedral angles with dedicated functions (molecule.bond_length(...), etc.).
  • Calculate RMSD between two structures (mlatom.xyz.rmsd(molecule1, molecule2)).
  • Run geomopt (or ts) and freq in the same job — frequency calculation after geometry/TS optimization.

Install: pip install mlatom==3.16.2 · full release notes · documentation

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