structure-relaxation

Here are 2 public repositories matching this topic...

markolivaic / anneal

Loads Crystallography Open Database structures, filters them for CHGNet, and streams live relaxations after substitution, vacancy or strain edits. 27.8% of COD qualifies.

javascript python webgl threejs crystallography scientific-visualization server-sent-events crystal-structure materials-science ase solid-state-chemistry pymatgen fastapi machine-learning-potential interatomic-potential crystallography-open-database chgnet structure-relaxation

Updated Sep 10, 2026
Python

torenyx / uma-structure-tools

Star

Lightweight tools for UMA-based structure relaxation, embedding extraction, and VASP input generation.

vasp materials-science uma ase catalysis machine-learning-potential structure-relaxation

Updated Sep 16, 2026
Python

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