Skip to content

MLatom 3.18.0

Choose a tag to compare

View all tags
@dralgroup dralgroup released this 14 Jul 08:12
· 53 commits to main since this release
v3.18.0
f32311a
  • MDtrajNet-1 — a foundational model combining equivariant neural networks with a Transformer architecture to predict long-time MD trajectories across chemical space (tutorial, paper).
  • ECTS — an ultra-fast diffusion model for exploring chemical reactions with equivariant consistency (tutorial, paper).
  • Fewest-switches surface hopping (FSSH) — MRCI/CASSCF via COLUMBUS, and FSSH with any ML model providing energies, forces, and NACs (tutorial).
  • Kernel ridge regression in Julia (tutorial).
  • Machine learning of nonadiabatic coupling vectors (ML-NAC) (paper).
  • Support for the MACE-OFF zoo of potentials.
  • Extension of ML-TPA to more molecule classes (without conjugation).
  • Plotting Raman spectra with Python (tutorial).

Install: pip install mlatom==3.18.0 · full release notes · documentation

Assets 2
Loading