Loading...
Here, we report a universal IAP for materials based on graph neural networks with three-body interactions (M3GNet). The M3GNet IAP was trained on the massive database of structural relaxations performed by the Materials Project over the past 10 years and has broad applications in structural relaxation, dynamic simulations and property prediction of materials across diverse chemical spaces. Chi Chen & Shyue Ping Ong https://www.nature.com/articles/s43588-022-00349-3 Preprint version from arXiv
How this file is connected to other assets
M3GNet seems like a pretty popular MLIP model. Depending on the pipeline we build out, we may want to increase throughput with a model that can help us with MD and electronics predictions.
Discover other files like this one
Authors present MatterSim, a deep learning model actively learned from large-scale first-principles computations, for efficient atomistic simulations at first-principles level and accurate prediction of broad material properties across the periodic table, spanning temperatures from 0 to 5000 K and pressures up to 1000 GPa. https://arxiv.org/abs/2405.04967
Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. https://www.nature.com/articles/s42256-023-00716-3
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. https://www.nature.com/articles/s41467-022-29939-5