CMD + K

m3gnet

Community

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::m3gnet

Usage Tracking

0.2.4
0.2.3
0.2.2
0.1.0
0.0.7
5 / 8 versions selected
Downloads (Last 6 months): 0

Description

M3GNet is a new materials graph neural network architecture that incorporates 3-body interactions. A key difference with prior materials graph implementations is the addition of the coordinates for atoms and the 3×3 lattice matrix in crystals, which are necessary for obtaining tensorial quantities such as forces and stresses via auto-differentiation.

About

Summary

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Last Updated

Nov 19, 2022 at 16:31

License

BSD-3-Clause

Total Downloads

59.0K

Version Downloads

8.5K

Supported Platforms

linux-64
macOS-64