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1. Interstitial-FinderInterstitial-FinderPublic

   Finds the interstitial sites in a material using Voronoi. The input file should be in VASP poscar format

   Python 4 1

2. Hydrogen-HybridHydrogen-HybridPublic

   This repository contains the implementation of the hybrid machine-learning framework (unsupervised+supervised) used in our work on hydrogen storage prediction in materials.

   Python 1

3. Spin-dependent-d-band-center-AppSpin-dependent-d-band-center-AppPublic

   This App computes spin-dependent d-band centers, the spin-dependent fractional occupations, effective d-band center and Hammer-Norskov d-band center. Works for only spin-polarized surfaces

   Python 1

4. Spin-bath-view-of-Self-attentionSpin-bath-view-of-Self-attentionPublic

   This repository contains compact, reproducible experiments for testing the spin-bath / Hamiltonian view of self-attention developed in the accompanying work on GPT-2 as discussed in the paper: http…

   Python

5. crysxppcrysxppPublic

   Forked from kdmsit/crysxpp

   Deep learning framework for materials property prediction powered by pre-training

   Python

6. SR-CGCNNSR-CGCNNPublic

   A compact recurrent reinterpretation of CGCNN for materials informatics: SR-CGCNN achieves near-CGCNN-3 accuracy for formation-energy and band-gap prediction while using only 34.5% of the convoluti…

   Python