This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
☆120Mar 9, 2026Updated 4 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:
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆371Aug 14, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆173Apr 14, 2025Updated last year
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆30Jan 15, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆112Dec 15, 2023Updated 2 years ago
- AI for crystal materials☆146Jun 26, 2026Updated last week
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A Foundation Model for Crystal Structure Generation and Prediction☆148Mar 31, 2026Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- A Large Language Model of the CIF format for Crystal Structure Generation☆160Mar 16, 2026Updated 3 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 3 months ago
- ☆26Aug 20, 2025Updated 10 months ago
- 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.
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 4 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆238Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- A foundational potential energy dataset for materials☆57Jul 1, 2026Updated last week
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆64Jun 18, 2024Updated 2 years ago
- A toolkit for visualizations in materials informatics.☆319Jun 28, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆43Feb 10, 2026Updated 4 months ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 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.
- ☆19Jul 1, 2023Updated 3 years ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆20Jun 14, 2026Updated 3 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Updated this week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆327Aug 25, 2025Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated last month
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year