Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
☆334Aug 25, 2025Updated last year
Alternatives and similar repositories for alignn
Users that are interested in alignn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆114Dec 15, 2023Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 8 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆75Oct 29, 2025Updated 11 months ago
- About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…☆401Aug 25, 2025Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graph deep learning library for materials☆578Sep 30, 2026Updated last week
- Crystal graph convolutional neural networks for predicting material properties.☆894Sep 6, 2021Updated 5 years ago
- Deep learning framework for atomistic image data☆37Aug 25, 2025Updated last year
- ☆33Jul 14, 2024Updated 2 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆33Nov 9, 2022Updated 3 years ago
- Project to setup and analyze interface calculations using density functional theory.☆25Feb 27, 2026Updated 7 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- Matbench: Benchmarks for materials science property prediction☆220Aug 20, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A Large Language Model of the CIF format for Crystal Structure Generation☆167Mar 16, 2026Updated 6 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Oct 5, 2026Updated last week
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆88Dec 17, 2024Updated last year
- FTCP code☆37Oct 11, 2023Updated 3 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Oct 3, 2026Updated last week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆185Apr 14, 2025Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆352Apr 10, 2026Updated 6 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆206Mar 20, 2023Updated 3 years ago
- ☆12Feb 14, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,386Updated this week
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆145Mar 3, 2026Updated 7 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆970Sep 30, 2026Updated last week
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆97Jul 10, 2025Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆70May 3, 2024Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆165Nov 15, 2025Updated 10 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 3 years ago
- Scalable graph neural networks for materials property prediction☆66Feb 2, 2026Updated 8 months ago
- A toolkit for visualizations in materials informatics.☆336Oct 3, 2026Updated last week
- ☆32Apr 17, 2022Updated 4 years ago
- 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 2 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆298Oct 6, 2026Updated last week