jiaor17 / DiffCSPLinks
[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
☆122Updated 3 months ago
Alternatives and similar repositories for DiffCSP
Users that are interested in DiffCSP are comparing it to the libraries listed below
Sorting:
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆44Updated last month
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆23Updated 11 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆24Updated 9 months ago
- An object-aware diffusion model for generating chemical reactions☆132Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆114Updated 6 months ago
- Diffusion Probabilistic CDVAE☆24Updated last year
- AI for crystal materials☆73Updated 3 weeks ago
- ☆20Updated last month
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆98Updated 2 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated this week
- ☆10Updated last year
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆22Updated 7 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆53Updated last year
- FTCP code☆35Updated last year
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆33Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆114Updated 4 months ago
- A repository for implementing graph network models based on atomic structures.☆90Updated 11 months ago
- ☆26Updated 11 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 9 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆114Updated 2 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 5 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆15Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆311Updated 11 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆19Updated 3 months ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆42Updated last week
- A text-guided diffusion model for crystal structure generation☆62Updated 2 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆101Updated last year
- ☆10Updated 6 months ago