This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
☆122Mar 9, 2026Updated 7 months ago
Alternatives and similar repositories for Awesome-Crystal-GNNs
Users that are interested in Awesome-Crystal-GNNs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AI for crystal materials☆206Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆185Apr 14, 2025Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆114Dec 15, 2023Updated 2 years ago
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆31Jan 15, 2025Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years 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.
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆29Mar 8, 2025Updated last year
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆57Jun 30, 2026Updated 3 months 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
- A Foundation Model for Crystal Structure Generation and Prediction☆153Mar 31, 2026Updated 6 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆73Feb 5, 2026Updated 8 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆167Mar 16, 2026Updated 6 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A text-guided diffusion model for crystal structure generation☆82May 30, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 4 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 11 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆332Aug 25, 2025Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Updated this week
- ☆18Feb 26, 2026Updated 7 months ago
- CrysMMNet: Multimodal Representation for Crystal Property Prediction (UAI-2023)☆21Jun 28, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- ☆28Aug 20, 2025Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- ☆62Sep 16, 2026Updated 3 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- ☆24Mar 18, 2024Updated 2 years 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.
- Artificial Intelligence Research for Science (AIRS)☆799Oct 1, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- A Python package to perform a chemical motif characterization of short-range order.☆30Jul 19, 2025Updated last year
- A python library for calculating materials properties from the PES☆157Updated this week
- A toolkit for visualizations in materials informatics.☆336Sep 25, 2026Updated 2 weeks ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 6 months ago
- Benchmark for generative models for materials☆55Sep 15, 2026Updated 3 weeks ago