Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
☆29Aug 20, 2024Updated last year
Alternatives and similar repositories for EquiCSP
Users that are interested in EquiCSP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆27Oct 8, 2024Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 4 months ago
- ☆30Nov 12, 2025Updated 7 months ago
- ☆23Jul 3, 2025Updated 11 months ago
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆186Oct 29, 2024Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 7 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆372Aug 14, 2024Updated last year
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 3 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated 2 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆142Mar 3, 2026Updated 3 months ago
- ☆25Aug 19, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆27Dec 8, 2022Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆30Mar 7, 2025Updated last year
- BERTOS: transformer for oxidation state prediction☆15May 31, 2026Updated 2 weeks ago
- AI for crystal materials☆142Jun 2, 2026Updated last week
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated last year
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆63Jun 18, 2024Updated last year
- Structural constraint integration in a generative model for the discovery of quantum materials☆31Oct 2, 2025Updated 8 months ago
- ☆11Jan 17, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆18Dec 11, 2025Updated 6 months ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 3 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 3 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Different utilities used by our group☆36Feb 6, 2026Updated 4 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- ☆12Sep 1, 2025Updated 9 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 weeks ago
- Molecular Relaxation with Reverse Diffusion☆18Oct 28, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆119Mar 9, 2026Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 9 months ago
- DiffCSP: Finding Browser Bugs in Content Security Policy Enforcement through Differential Testing☆15Feb 27, 2023Updated 3 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- ☆20Nov 19, 2025Updated 6 months ago