CederGroupHub / chgnetLinks
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
☆316Updated 3 months ago
Alternatives and similar repositories for chgnet
Users that are interested in chgnet are comparing it to the libraries listed below
Sorting:
- Graph deep learning library for materials☆363Updated last week
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…☆273Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆187Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆288Updated 3 months ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆517Updated this week
- A toolkit for visualizations in materials informatics.☆241Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆133Updated 2 weeks ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆329Updated last month
- A code to generate atomic structure with symmetry☆320Updated this week
- atomate2 is a library of computational materials science workflows☆225Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆168Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆783Updated last week
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆160Updated 10 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆418Updated last week
- A collection of Nerual Network Models for chemistry☆149Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆438Updated 6 months ago
- Deep neural networks for density functional theory Hamiltonian.☆284Updated 9 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆106Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆194Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- New API client for the Materials Project☆138Updated 3 weeks ago
- An automatic engine for predicting materials properties.☆158Updated last year
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆257Updated last week
- A Python package for manipulating atomistic data of software in computational science☆211Updated last week
- Heavyweight plotting tools for ab initio calculations☆225Updated 2 months ago
- Tool to build force field input files for molecular simulation☆172Updated 4 months ago
- i-PI: a universal force engine☆265Updated 2 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆114Updated 3 months ago