Juno Nam
Rafael Gomez-Bombarelli
2026-08-14 15:15:41
1775e970-8565-4406-b79d-1c60b9fbdd7c
How to Cite
1 — Cite the dataset paper
↗ View paper
2 — Cite the ESRA platform
Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform
CC BY 4.0  ·  Data shared under Creative Commons Attribution 4.0

Location on Eagle / Perlmutter

/global/cfs/cdirs/m4845/gsharing/rafael-gomez-bombarelli/flow-matching-for-accelerated-simulation/2025-junonam-rafaelgomezbombarelli-natma/2025_JunoNam_RafaelGomezBombarelli_Nat.Mach.Intell._s42256-025-01125-4_COMPLETE_METADATA/md/ESRA-MD-0003/
Open in Globus File Manager →

Linked Uploads

Type Group Date Project Link
MLIP Rafael Gomez-Bombarelli 2026-08-14 15:15 Flow matching for accelerated simulation of atomic transport in crystalline materials same cell

Experiment Metadata

Ensemble NVT
Software MACE-MP-0 small model (mace-torch) via atomic simulation environment (ASE); VASP (Γ-point, 48 cores) for AIMD reference data
Visibility public
Force Field MACE-MP-0 universal MLIP
Time Step Fs 0.0
Temperature K 600.0
Publication Doi 10.1038/s42256-025-01125-4
Institution Code ESRA
Total Simulation Time Ns 25.0