Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Ward, Logan; Pauloski, J. Gregory; Hayot-Sasson, Valerie; Chard, Ryan; Babuji, Yadu; Sivaraman, Ganesh; Choudhury, Sutanay; Chard, Kyle; Thakur, Rajeev; Foster, Ian

machine learning simulation energy materials molecular structures high-throughput DFT

Organizations

MDF Open

Year

2023

Source Name

multiresource_ai

Contacts

Logan Ward (lward@anl.gov)

DOI

10.18126/ld7m-5bb5 View on Datacite

Get the Data

The data and software needed leveraging multiple computing resources together to design molecules and fit interatomic potentials. We also include the data from runs of the application described in our associated paper.