single-atom-catalysis

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safouanziat / MACE-ActiveLearning-SAC

Autonomous active-learning pipeline (MACE + jobflow) that trains an MLIP to DFT-level accuracy, automates CI-NEB calculations and extracts Brønsted–Evans–Polanyi scaling relations for H₂ dissociation on N-doped graphene-supported Pd single-atom catalysts.

python mongodb dft sqlite computational-chemistry graphene materials-science mace active-learning ase heterogeneous-catalysis jobflow machine-learning-potentials single-atom-catalysis

Updated Oct 5, 2026
Python

safouanziat / Autonomous_Pipeline_SAC

Star

High-throughput autonomous framework coupling GPAW (PBE-D3) and equivariant MACE foundation potentials: combinatorial Pt-NxCy SAC design, ab initio sampling, CI-NEB kinetics, and on-the-fly active-learning MD validation.

dft sqlite numpy molecular-dynamics pandas matplotlib materials-science mace active-learning pyplot ase gpaw machine-learning-interatomic-potentials single-atom-catalysis

Updated Oct 5, 2026
Python

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