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scgo

Global optimization of atomic clusters using ASE with Basin Hopping and Genetic Algorithms, MLIP calculators (MACE, UMA, UPET), surface/adsorbate workflows, and NEB transition-state search.

Ecosystem
pypi.org
Latest Release
0.9.4
4 days ago
Versions
16
Downloads
242 last month
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    Registry pypi.org
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    CodeMeta codemeta.json
    Package Details
    PURL pkg:pypi/scgo
    spec
    License MIT
    First Release 4 months ago
    Last Synced 4 days ago
    Keywords
    computational-chemistry structure-optimization atomic-clusters basin-hopping genetic-algorithm ase mace uma upet fairchem metatomic
    Repository
    Stars 0 on GitHub
    Forks 0 on GitHub
    repos.ecosyste.ms