usnistgov / alignn
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePjZMzx3M
☆259Updated last month
Alternatives and similar repositories for alignn:
Users that are interested in alignn are comparing it to the libraries listed below
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆291Updated 2 months ago
- Graph deep learning library for materials☆320Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆156Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆136Updated this week
- Matbench: Benchmarks for materials science property prediction☆147Updated 7 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆277Updated 2 weeks ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆91Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆85Updated 3 weeks ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆184Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 8 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆168Updated last week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆283Updated 7 months ago
- A toolkit for visualizations in materials informatics.☆197Updated this week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆109Updated this week
- A code to generate atomic structure with symmetry☆302Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆98Updated 2 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆124Updated 9 months ago
- An automatic engine for predicting materials properties.☆152Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆110Updated 8 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆98Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆402Updated this week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆138Updated last month
- New API client for the Materials Project☆130Updated 2 weeks ago
- MACE-MP models☆81Updated this week
- atomate2 is a library of computational materials science workflows☆197Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆454Updated last week
- ☆88Updated last year
- FTCP code☆33Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆271Updated 5 months ago