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MLatom 3.17.1

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@dralgroup dralgroup released this 14 Jul 08:12
· 57 commits to main since this release
v3.17.1
1b7db5b

More support for reaction exploration:

  • QST2 and QST3 via the interface to Gaussian.
  • Stable NEB method via the interface to ASE.
  • reaction_database as the MLatom data format for storing reaction data.

Improved data analysis and format conversion:

  • Transfer between h5 files and molecular_database.
  • More options for computing RMSD between structures.
  • Improved UV/vis plotting.

Plus improved error handling, and many bug fixes and code refactoring for efficiency.

Install: pip install mlatom==3.17.1 · full release notes · documentation

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