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1. lanl/mcts-materials lanl/mcts-materials Public

   A Monte Carlo Tree Search (MCTS) implementation for discovering and optimizing stable intermetallic crystal structures containing uranium and f-block elements by iteratively exploring chemical spac…

   Python 3 4

2. lanl/mcts-material-synthesis lanl/mcts-material-synthesis Public

   Forked from lanl/mcts-materials

   Monte Carlo Tree Search for target-conditioned inorganic materials synthesis planning using structured synthesis grammars, thermodynamic and literature-retrieval heuristics, and retrieval-grounded …

   Python 1

3. UMich-cluster-based-dopt UMich-cluster-based-dopt Public

   Cluster-based D-optimality active learning and dataset curation for machine learning interatomic potentials (MLIPs).

   Python 1

4. UMich-multielement_fingerprint_study UMich-multielement_fingerprint_study Public

   Workflows for element-aware cluster-graph fingerprints in ChIMES: tunable structure–composition dissimilarity (α), FPS training-set selection, and MLIP fitting/validation for CN and HEA systems.

   Python 1

5. chimes_calculator-myLLfork chimes_calculator-myLLfork Public

   Forked from LindseyLab-umich/chimes_calculator-LLfork

   Tools to interface ChIMES with various external codes.

   C++ 1

6. Agentic-ChIMES Agentic-ChIMES Public

   Tool-calling CLI for building ChIMES machine-learned interatomic potentials end to end — dataset curation, QM relabeling, fitting, evaluation, and HPC/Slurm submission.

   Python