WanyuGroup / AI-for-Crystal-MaterialsView external linksLinks
AI for crystal materials
☆112Feb 3, 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
Sorting:
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated 3 weeks ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- A text-guided diffusion model for crystal structure generation☆74May 30, 2025Updated 8 months ago
- Molecular Crystal Representation from Transformer☆15Dec 19, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆358Aug 14, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆28Aug 20, 2024Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆113Oct 24, 2025Updated 3 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆39Oct 22, 2025Updated 3 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆139Jan 23, 2026Updated 3 weeks ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆26Feb 10, 2026Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆95Sep 20, 2025Updated 4 months ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆33Dec 19, 2024Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated 11 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆150Apr 14, 2025Updated 10 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆365Oct 26, 2025Updated 3 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆132Jul 19, 2025Updated 6 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆222Feb 6, 2026Updated last week
- Graph deep learning library for materials☆509Updated this week
- Flow matching for accelerated simulation of atomic transport☆57Oct 17, 2025Updated 3 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆32Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆17Jan 21, 2025Updated last year
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆150Sep 30, 2025Updated 4 months ago
- Grand canonical optimization of grain boundary phases.☆31May 9, 2025Updated 9 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆311Apr 7, 2025Updated 10 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 years ago
- Large language models to generate stable crystals.☆117Jun 18, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆14Jul 23, 2025Updated 6 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆41Nov 12, 2025Updated 3 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆29Feb 4, 2026Updated last week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆30Aug 20, 2025Updated 5 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆293Updated this week
- [arXiv 2025] Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey☆43Nov 6, 2025Updated 3 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Apr 5, 2025Updated 10 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year