Skip to content

MLatom 3.11.0

Choose a tag to compare

View all tags
@dralgroup dralgroup released this 14 Jul 08:11
· 85 commits to main since this release
v3.11.0
a292a19
  • DENS24 implementation of our ensembles of DFT functionals (tutorial).
  • IR spectra with the harmonic-oscillator approximation for AIQM1 and DFT methods (tutorial).
  • Simpler method input — e.g. B3LYP/6-31G* works directly, no need to specify the program.
  • Major bug fixes, particularly in active learning.

Install: pip install mlatom==3.11.0 · full release notes · documentation

Assets 2
Loading