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View Code? Open in Web Editor NEWA generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.
License: MIT License
A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.
License: MIT License
Hi, I attended a talk at AIChE by Prof. Sarupria about this work. Could you explain how and why you included a custom version of MDAnalysis neighbor finding in this work? There isn't a commit history so it's tough to identify why this was needed for your study.
Context: I'm a core developer of the freud library for simulation analysis and have started some conversations with MDAnalysis developers about collaborating to improve neighbor finding algorithms in our respective libraries. In some cases, freud is faster than MDAnalysis, so I'm interested in determining whether your primary reason to edit MDAnalysis's routines was performance, correctness, or other factors.
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