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MLatom 3.18.3

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@dralgroup dralgroup released this 14 Jul 08:12
· 44 commits to main since this release
v3.18.3
b78c203

Interfaces to MACE-OFF, changes to AIMNet2, plotting of Raman spectra, ML-TPA support for structures without conjugation, changed the default optimization engine from Gaussian to geomeTRIC and the default frequency program from Gaussian to PySCF, plus bug fixes.

Install: pip install mlatom==3.18.3 · full release notes · documentation

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