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1. DiffCSP DiffCSP Public

   [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"

   Python 147 63

2. DiffCSP-PP DiffCSP-PP Public

   [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"

   Python 61 19

3. 3D-EMGP 3D-EMGP Public

   [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"

   Python 33 7

4. MOF-BFN MOF-BFN Public

   [NeurIPS 2025] The implementation for the paper "MOF-BFN: Metal-Organic Frameworks Structure Prediction via Bayesian Flow Networks"

   Python 6

5. EPT EPT Public

   Python 2

6. FlowDPO FlowDPO Public

   [NeurIPS 2024] The implementation for the paper "3D Structure Prediction of Atomic Systems with Flow-based Direct Preference Optimization"

   Python 2