UMA Nitro Molecular Dynamics

Relax any structure and run NVT molecular dynamics with Meta's UMA machine-learned potential in its fast UMA Nitro mode on one GPU.

by Temple Compute

Run UMA Nitro Molecular Dynamics on Horus

W-45 · UMA Nitro Molecular Dynamics

Relax any structure and run NVT molecular dynamics with Meta's UMA machine-learned potential in its fast UMA Nitro mode on one GPU.

Domain: Chemistry

Overview

Relaxes an uploaded structure and runs Langevin NVT dynamics with UMA (uma-s-1p2p1, fairchem-core 2.24.0, Meta FAIR Chemistry), a universal potential for molecules, materials, catalysts, MOFs and molecular crystals. UMA's default inference mode is UMA Nitro: single-GPU kernels with CUDA graphs and TF32, on NVIDIA Ampere or newer. The run summary records the mode that actually ran and the speed in ns/day. The workflow has 3 tasks.

The UMA checkpoints are gated on Hugging Face. Request access at facebook/UMA, store a token from the approved account as a credential, and pick it for hf_token when you launch.

Pipeline

relax   FIRE relaxation with UMA          ──► results/relaxed.xyz
md      Langevin NVT with UMA Nitro       ──► results/trajectory.xyz, thermo.csv, md_summary.json
report  temperature/energy plots, speed   ──► results/report.html

Inputs / Outputs

• structure: any ASE-readable file (extxyz, xyz, cif, POSCAR, pdb, sdf). Keep the cell and pbc for periodic systems. The example is a periodic box of 64 water molecules.
• results/trajectory.xyz: one frame every save_every steps. It opens as a playable trajectory in the built-in Mol* viewer; the content is extended XYZ, so ASE also reads the cell, momenta and forces.
• results/thermo.csv: step, time_ps, epot_eV, ekin_eV, etot_eV, temperature_K.
• results/md_summary.json: model, task, inference_mode, GPU, atoms, steps, ns_per_day.
• results/report.html: the summary plus temperature and energy over time.

Parameters

| id | Default | Meaning | |---|---|---| | structure | examples/water_box.xyz | Input structure | | task_name | omol | UMA head: omol, omat, oc20, oc22, oc25, odac or omc | | charge | 0 | Total charge (omol only) | | spin | 1 | Spin multiplicity (omol only) | | relax_steps | 200 | Maximum FIRE steps; 0 skips the relaxation. The cell relaxes too for periodic omat systems | | fmax | 0.05 | Relaxation force threshold (eV/Å) | | temperature_K | 300 | Thermostat temperature (K) | | timestep_fs | 0.5 | MD timestep (fs) | | md_steps | 10000 | MD steps (5 ps at 0.5 fs) | | save_every | 10 | Steps between trajectory frames and thermo rows | | hf_token (secret) | none | Hugging Face token with access to facebook/UMA |

References

• fairchem GitHub and its UMA Nitro PR
• UMA models on Hugging Face
• UMA paper (arXiv:2506.23971)
• ASE (Atomic Simulation Environment)
• Cover and icon: FAIR Chemistry and UMA artwork from facebookresearch/fairchem (MIT license)