UMA Release Changelog

Leading to improvements across molecular systems:

• ~50% relative improvement on biomolecules vs UMA-S-1.1

• ~30% relative improvement on electrolytes vs UMA-S-1.1

Now ~520M total DFT calculations including:

• OC22 (oxide catalysts)

• OC25 (electrolyte/inorganic interfaces)

• Expanded OMol25 data including polymers (OPoly26)

~50% speedup for UMA-S with turbo mode compared to previous releases

• Numerical and stability improvements for Hessians and phonons

• More accurate diatomics and ionization potentials

Run MD with ASE and LAMMPS on large-scale systems with ns/day speeds:

• Battle tested up to hundreds of GPUs

• Systems up to 1M atoms

• UMA handles all parallelism—no need to manually configure LAMMPS, Kokkos, MPI, CUDA, etc.

Client–server Ray framework enables batched simulations:

• Structural relaxations

• Molecular dynamics

• Up to 4x speedup over serial calculations for batches of small systems on a single H100 GPU