high-entropy-oxides

Here are 2 public repositories matching this topic...

alfredjo00 / vacancy-gnn

E(3)-equivariant GNN that learns oxygen-vacancy configurational energies in high-entropy oxides and Boltzmann-averages them into low-noise Gibbs free energies

machine-learning pytorch computational-chemistry thermodynamics materials-science graph-neural-networks equivariant-networks high-entropy-oxides

Updated Jul 17, 2026
Python

Free high-entropy alloy (HEA) and high-entropy oxide calculator: mixing entropy, atomic-size mismatch, VEC, Miedema enthalpy, and the canonical empirical phase-prediction rules. Python library, browser app, desktop app, and MCP server.

calculator mcp thermodynamics materials-science materials-informatics high-entropy-alloys model-context-protocol mcp-server high-entropy-oxides miedema-model phase-prediction

Updated Aug 25, 2026
Python

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high-entropy-oxides

Here are 2 public repositories matching this topic...

alfredjo00 / vacancy-gnn

dfieser / hea-bench

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