[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
☆173Apr 14, 2025Updated last year
Alternatives and similar repositories for DiffCSP
Users that are interested in DiffCSP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 5 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆30Aug 20, 2024Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆372Aug 14, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆35Oct 24, 2025Updated 8 months ago
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- ☆23Jul 3, 2025Updated last year
- ☆30Nov 12, 2025Updated 8 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆42Apr 13, 2026Updated 3 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆121Mar 9, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Large Language Model of the CIF format for Crystal Structure Generation☆161Mar 16, 2026Updated 4 months ago
- AI for crystal materials☆150Jul 11, 2026Updated last week
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆311Apr 13, 2026Updated 3 months ago
- A Generative Diffusion Model for Crystal Symmetry☆28Apr 13, 2026Updated 3 months ago
- A Foundation Model for Crystal Structure Generation and Prediction☆149Mar 31, 2026Updated 3 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 10 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Coarse-grained Diffusion for Metal-Organic Framework Design☆64Jun 18, 2024Updated 2 years ago
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆52Jun 30, 2026Updated 2 weeks ago
- ☆11Jan 17, 2025Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆260Jul 12, 2026Updated last week
- Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tune…☆1,767Updated this week
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 8 months ago
- Space group equivariant crystal diffusion [NeurIPS 2025]☆24Apr 24, 2026Updated 2 months ago
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆39Jul 22, 2025Updated 11 months ago
- 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.
- ☆12Dec 15, 2023Updated 2 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆112Dec 15, 2023Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆393Feb 19, 2026Updated 5 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year