jiaor17 / DiffCSPLinks
[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
☆143Updated 9 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"☆60Updated 2 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆27Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆112Updated 3 months ago
- AI for crystal materials☆107Updated 2 weeks ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- ☆21Updated 6 months ago
- A repository for implementing graph network models based on atomic structures.☆103Updated last year
- Diffusion Probabilistic CDVAE☆26Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆147Updated 3 months ago
- ☆27Updated 3 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆42Updated 2 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 3 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆138Updated last week
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆59Updated 2 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Updated 2 years ago
- ☆26Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆355Updated last year
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14Updated 8 months ago
- FTCP code☆36Updated 2 years ago
- Official implementation of DeepDFT model☆87Updated 2 years ago
- ☆19Updated 7 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆212Updated last week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆70Updated 11 months ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆43Updated 2 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆38Updated 3 months ago
- ☆11Updated last year