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Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

https://doi.org/10.1002/aic.17206

Cummings, Peter_T; MCabe, Clare; Iacovella, Christopher_R; Ledeczi, Akos; Jankowski, Eric; Jayaraman, Arthi; Palmer, Jeremy_C; Maginn, Edward_J; Glotzer, Sharon_C; Anderson, Joshua_A; et al (February 2021, AIChE Journal)
signac: Data Management and Workflows for Computational Researchers

https://doi.org/10.25080/majora-1b6fd038-003

Dice, Bradley; Butler, Brandon; Ramasubramani, Vyas; Travitz, Alyssa; Henry, Michael; Ojha, Hardik; Wang, Kelly; Adorf, Carl; Jankowski, Eric; Glotzer, Sharon (January 2021, Proceedings of the Python in Science Conference)
null (Ed.)
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freud: A software suite for high throughput analysis of particle simulation data

https://doi.org/10.1016/j.cpc.2020.107275

Ramasubramani, Vyas; Dice, Bradley D.; Harper, Eric S.; Spellings, Matthew P.; Anderson, Joshua A.; Glotzer, Sharon C. (September 2020, Computer Physics Communications)

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HOOMD-blue version 3.0 A Modern, Extensible, Flexible, Object-Oriented API for Molecular Simulations

https://doi.org/10.25080/Majora-342d178e-004

Butler, Brandon; Ramasubramani, Vyas; Anderson, Joshua; Glotzer, Sharon (January 2020, Proceedings of the Python in Science Conference)
null (Ed.)
Full Text Available
Analyzing Particle Systems for Machine Learning and Data Visualization with freud

https://doi.org/10.25080/Majora-7ddc1dd1-004

Dice, Bradley; Ramasubramani, Vyas; Harper, Eric; Spellings, Matthew; Anderson, Joshua; Glotzer, Sharon (January 2019, Proceedings of the Python in Science Conference)

Full Text Available