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1. qe-gpu qe-gpu Public

   Dockerfile drafts to compile Quantum Espresso (QE) executable with GPU support with NVIDIA Toolkit.

   Dockerfile 2

2. geometry-optim geometry-optim Public

   Accelerated method for geometry optimizations using a Neural Network-based Active Learning workflow.

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3. MultiMorse MultiMorse Public

   Atomic Simulation Environment (ASE) interface for AMPtorch Multielement Morse Potential (https://github.com/ulissigroup/amptorch). Primarily intended for incorporation within Delta Learning approac…

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4. data-augmentation-materials data-augmentation-materials Public

   MATLAB implementation of Buckingham Pi method for data augmentation in Materials Informatics

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5. ml-interpretability ml-interpretability Public

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6. site-clustering site-clustering Public

   Adsorption Site Clustering with UMAP and TSNE for Molecular Simulation

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