most citedFinding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design

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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…