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MLatom 3.13.0

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@dralgroup dralgroup released this 14 Jul 08:11
· 75 commits to main since this release
v3.13.0
47fb823
  • IR spectra with AIQM1, AIQM2, UAIQM (semi-empirical baseline) and a range of QM methods (DFT, semi-empirical, ab initio wavefunction), with empirical scaling for better accuracy and a dedicated spectra module with Python plotting (tutorial).

Install: pip install mlatom==3.13.0 · full release notes · documentation

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