Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
☆304Aug 25, 2025Updated 6 months ago
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)☆110Dec 15, 2023Updated 2 years ago
- Graph deep learning library for materials☆523Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated last month
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Oct 29, 2025Updated 4 months ago
- About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…☆370Aug 25, 2025Updated 6 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆365Aug 14, 2024Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆835Sep 6, 2021Updated 4 years ago
- Deep learning framework for atomistic image data☆34Aug 25, 2025Updated 6 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆317Apr 7, 2025Updated 11 months ago
- ☆34Jul 14, 2024Updated 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.☆23Feb 27, 2026Updated 3 weeks ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆554Apr 27, 2023Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆449Mar 2, 2026Updated 3 weeks ago
- Matbench: Benchmarks for materials science property prediction☆191Aug 20, 2024Updated last year
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆84Dec 17, 2024Updated last year
- FTCP code☆36Oct 11, 2023Updated 2 years ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆159Apr 14, 2025Updated 11 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆214Updated this week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆330Feb 11, 2025Updated last year
- ☆12Feb 14, 2024Updated 2 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆202Mar 20, 2023Updated 3 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆154Mar 16, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆233Mar 15, 2026Updated last week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆217Apr 26, 2023Updated 2 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆369Feb 19, 2026Updated last month
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated 2 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆882Mar 4, 2026Updated 2 weeks ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆95Jul 10, 2025Updated 8 months ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68May 3, 2024Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆160Nov 15, 2025Updated 4 months ago
- A python library for calculating materials properties from the PES☆132Mar 17, 2026Updated last week
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,108Mar 16, 2026Updated last week
- ☆29Apr 17, 2022Updated 3 years ago
- Scalable graph neural networks for materials property prediction☆63Feb 2, 2026Updated last month
- A toolkit for visualizations in materials informatics.☆307Updated this week
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆13May 1, 2025Updated 10 months ago