EmperorJia / EquiCSP
Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
☆20Updated 8 months ago
Alternatives and similar repositories for EquiCSP:
Users that are interested in EquiCSP are comparing it to the libraries listed below
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 7 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆40Updated 4 months ago
- Diffusion Probabilistic CDVAE☆23Updated last year
- ☆24Updated 8 months ago
- A text-guided diffusion model for crystal structure generation☆38Updated 2 months ago
- ☆10Updated 3 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆112Updated 3 weeks ago
- ☆10Updated last year
- FTCP code☆34Updated last year
- ☆28Updated 5 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆13Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 11 months ago
- Original implementation of CSPML☆24Updated 4 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆77Updated 9 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆20Updated 4 months ago
- A Local Frame-based Atomistic Potential☆23Updated this week
- Official implementation of DeepDFT model☆75Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆27Updated 3 months ago
- Source code for generating materials with 20 space groups using PGCGM☆32Updated 2 years ago
- MACE-OFF23 models☆31Updated 3 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆10Updated last year
- AI for crystal materials☆41Updated this week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 6 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 4 months ago
- ☆15Updated 6 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆12Updated this week
- ☆12Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆14Updated 2 years ago