Unified graph neural network force-field for the periodic table: solid state applications
Abstract
Classical force fields (FFs) based on machine learning (ML) methods show great potential for large scale simulations of solids.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2023
- Source ID
- 10.1039/d2dd00096b
Entities
People
- Brian L DeCost
- Francesca Tavazza
- Jeyan Thiyagalingam
- Kamal Choudhary
- Keith T. Butler
- Lily Major
Organizations
- Aberystwyth University
- Air Force Research Laboratory
- Engineering and Physical Sciences Research Council
- National Institute of Standards and Technology
- Theiss Research
- UK Research and Innovation