[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
☆165Apr 14, 2025Updated 11 months ago
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"☆65Feb 5, 2026Updated 2 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆181Oct 29, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆27Oct 8, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆368Aug 14, 2024Updated last year
- 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.
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- ☆23Jul 3, 2025Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- ☆33Oct 24, 2025Updated 5 months ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- ☆26Nov 12, 2025Updated 4 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆41Oct 22, 2025Updated 5 months ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆116Mar 9, 2026Updated last month
- 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.
- A Large Language Model of the CIF format for Crystal Structure Generation☆157Mar 16, 2026Updated 3 weeks ago
- A Foundation Model for Crystal Structure Generation and Prediction☆138Mar 31, 2026Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- A text-guided diffusion model for crystal structure generation☆77May 30, 2025Updated 10 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆308Aug 25, 2025Updated 7 months ago
- Large language models to generate stable crystals.☆117Jun 18, 2024Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated 3 weeks ago
- AI for crystal materials☆124Apr 3, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆241Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tune…☆1,669Feb 27, 2026Updated last month
- ☆11Jan 17, 2025Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆61Jun 18, 2024Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 4 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆109Dec 15, 2023Updated 2 years ago
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆37Jul 22, 2025Updated 8 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆374Feb 19, 2026Updated last month
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 11 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 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 and start building anything your business needs.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- A RL framework for Crystal Structure Generation using GRPO☆41Feb 8, 2026Updated 2 months ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆335Feb 11, 2025Updated last year
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 5 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 2 years ago
- ☆26Aug 19, 2024Updated last year