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1. chimes_calculator-myLLfork chimes_calculator-myLLfork Public

   Forked from LindseyLab-umich/chimes_calculator-LLfork

   Tools to interface ChIMES with various external codes.

   C++ 1

2. 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

3. UMich-latent_space_pruning UMich-latent_space_pruning Public

   This repository investigates how different atomic descriptors (SOAP, Behler-Parrinello, Bispectrum, ChIMES, and Euler characteristic) induce sampling biases when curating MLIP training sets via Far…

   Python 1

4. UMich-active_learning_dopt_study UMich-active_learning_dopt_study Public

   Comparison of D-optimality vs energy/entropy cluster selection in ChIMES active learning for reactive water, with analysis scripts and results.

   Python 1

5. chimes_lsq-myLLfork chimes_lsq-myLLfork Public

   Forked from LindseyLab-umich/chimes_lsq-LLfork

   Tools to develop ChIMES parameter sets

   DIGITAL Command Language 1

6. 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 1