3 papers
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…
physics.comp-ph2018
Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li, Farren S. Curtis, Timothy Rose +5
We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast e…
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…