[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
☆177Apr 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"☆71Feb 5, 2026Updated 6 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆185Oct 29, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- ☆36Oct 24, 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.
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆378Aug 14, 2024Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆166Mar 16, 2026Updated 5 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated last year
- ☆46Jul 3, 2025Updated last year
- A Foundation Model for Crystal Structure Generation and Prediction☆151Mar 31, 2026Updated 4 months ago
- Diffusion Probabilistic CDVAE☆25Dec 7, 2023Updated 2 years ago
- AI for crystal materials☆159Aug 17, 2026Updated last week
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆121Mar 9, 2026Updated 5 months ago
- A text-guided diffusion model for crystal structure generation☆81May 30, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆31Nov 12, 2025Updated 9 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆315Apr 13, 2026Updated 4 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆44Apr 13, 2026Updated 4 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆64Jun 18, 2024Updated 2 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆56Jun 30, 2026Updated 2 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆330Aug 25, 2025Updated last year
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated 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.
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆32Jun 8, 2026Updated 2 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- A Generative Diffusion Model for Crystal Symmetry☆29Apr 13, 2026Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆270Jul 22, 2026Updated last month
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 9 months ago
- Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tune…☆1,805Updated this week
- A RL framework for Crystal Structure Generation using GRPO☆72May 14, 2026Updated 3 months ago
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆119Apr 17, 2026Updated 4 months 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.
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆52May 28, 2026Updated 3 months ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆589Aug 20, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,331Updated this week
- ORB forcefield models from Orbital Materials☆615Aug 7, 2026Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆248Updated this week
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching☆18Feb 13, 2026Updated 6 months ago