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Accelerating Crystal Structure Prediction of Organic Salts via Machine Learning
Shapera, Ethan P.; Bucar, Dejan-Kresimir; Prasankumar, Rohit P.; Heil, Christoph
machine learning
simulation
high-throughput
DFT
organic crystal
Organizations
MDF Open
Year
2023
Source Name
organic_crystal_prediction
Contacts
Ethan P. Shapera (ethan.shapera@tugraz.at)
DOI
10.18126/ac06-tft6
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