EmperorJia / EquiCSPLinks
Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
☆27Updated last year
Alternatives and similar repositories for EquiCSP
Users that are interested in EquiCSP are comparing it to the libraries listed below
Sorting:
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆60Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆143Updated 9 months ago
- AI for crystal materials☆109Updated this week
- Diffusion Probabilistic CDVAE☆26Updated 2 years ago
- ☆27Updated 3 months ago
- ☆26Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 10 months ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- ☆11Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆42Updated 2 months ago
- A repository for implementing graph network models based on atomic structures.☆103Updated last year
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆38Updated 3 months ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- ☆20Updated 8 months ago
- FTCP code☆36Updated 2 years ago
- ☆20Updated 2 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆138Updated last week
- MACE-OFF23 models☆59Updated last year
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆24Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Official implementation of DeepDFT model☆87Updated 2 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆60Updated 2 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Updated last year
- Algorithms to analyze and predict molecular structures☆24Updated 7 months ago
- Source code for generating materials with 20 space groups using PGCGM☆34Updated 3 years ago
- ☆24Updated last year
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆145Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago