AI for crystal materials
☆155Jul 11, 2026Updated 2 weeks ago
Alternatives and similar repositories for AI-for-Crystal-Materials
Users that are interested in AI-for-Crystal-Materials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆121Mar 9, 2026Updated 4 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆175Apr 14, 2025Updated last year
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- ☆30Nov 12, 2025Updated 8 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆42Apr 13, 2026Updated 3 months ago
- 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.
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆53Jun 30, 2026Updated 3 weeks ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆51May 28, 2026Updated 2 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Jun 8, 2026Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 5 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆375Aug 14, 2024Updated last year
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- 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.
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 10 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 11 months ago
- Graph deep learning library for materials☆565Updated this week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆312Apr 13, 2026Updated 3 months ago
- [arXiv 2025] Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey☆50Nov 6, 2025Updated 8 months ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆34Oct 2, 2025Updated 9 months ago
- Deep PXRD Crystallography with CDVAE.☆32Jun 27, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- 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 ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆162Mar 16, 2026Updated 4 months ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆142Mar 3, 2026Updated 4 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated last month
- ☆36Oct 24, 2025Updated 9 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- A RL framework for Crystal Structure Generation using GRPO☆63May 14, 2026Updated 2 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 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 11 months ago
- A toolkit for visualizations in materials informatics.☆321Jul 11, 2026Updated 2 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- A Generative Diffusion Model for Crystal Symmetry☆29Apr 13, 2026Updated 3 months ago
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- A Foundation Model for Crystal Structure Generation and Prediction☆151Mar 31, 2026Updated 3 months ago