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cond-mat.mtrl-sci2019
Genarris 2.0: A Random Structure Generator for Molecular Crystals
Rithwik Tom, Timothy Rose, Imanuel Bier +3
Genarris is an open-source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and train…
cond-mat.mtrl-sci2018
GAtor: A First Principles Genetic Algorithm for Molecular Crystal Structure Prediction
Farren Curtis, Xiayue Li, Timothy Rose +4
We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and cur…