CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Keyphrases

• Hamiltonian Graph 100%
• Atomistic Modeling 100%
• Graph Neural Network 100%
• Neural Network Potential 100%
• Magnetic Moment 33%
• Electronic Degrees of Freedom 33%
• Molecular Dynamics 16%
• Neural Network 16%
• Garnet 16%
• Phase Diagram 16%
• Machine Learning Potential 16%
• Energy Moment 16%
• Finite Temperature 16%
• Density Functional Calculations 16%
• Potential Energy Surface 16%
• Computational Complexity 16%
• Electron-electron Interaction 16%
• Electronic States 16%
• Ionic System 16%
• Orbital Occupancy 16%
• Materials Project 16%
• Ab Initio Molecular Dynamics 16%
• Trajectory Dataset 16%
• Moment of Force 16%
• Classical Force Field 16%
• Li Diffusion 16%
• Project Trajectory 16%
• Temperature Phase 16%
• Energy Forces 16%
• Solid-state Materials 16%
• Inorganic Structures 16%

Material Science

• Density 100%
• Conductor 100%
• Surface Energy 100%
• Garnet 100%