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1. vacancy-gnn vacancy-gnn Public

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

   Python 1

2. DetNet DetNet Public

   Forked from jaggmor/DetNet

   Detector reconstruction of gamma-rays

   Python

3. Diffusion-MC Diffusion-MC Public

   Diffusion Monte Carlo

   C

4. MD MD Public

   molecular dynamics simulation

   C

5. Var-MC Var-MC Public

   Variational monte carlo

   C

6. DFT DFT Public

   Self-consistency and Density functional theory

   Python