★ 175 · Updated 2026-10-07
Provides optional experimental GPU-batched static prediction, structure relaxation, and molecular dynamics for supported MLIP models using NValchemi.
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★ 175 · Updated 2026-10-07
Provides optional experimental GPU-batched static prediction, structure relaxation, and molecular dynamics for supported MLIP models using NValchemi.
★ 22 · Updated 2026-09-28
Provides guidance for using FAIRChem UMA models with ASE to predict energies, forces, and stresses across chemistry domains.