CHGNet - Introduction and Tutorial - SciML webinar
Автор: MaterialsProject
Загружено: 2023-11-10
Просмотров: 5014
Original upload: • B. Deng: CHGNet, pre-trained universal int...
Shared here with permission. Thanks Ridwan Sakidja!
Seminar Page: https://micde.umich.edu/event/sciml-w...
CHGNet paper: https://www.nature.com/natmachintell/...
The need to quickly discover new materials and to understand their underlying physics in the presence of complex electron interactions calls for advanced simulation tools. Deng et al. propose CHGNet, a graph-neural-network-based machine learning interatomic potential that incorporates charge information. Pretrained on over 1.5 million inorganic crystal structures, CHGNet opens new opportunities for insights into ionic systems with charge interactions.
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