50 documentation update to fill in introduction and usage #54
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Changed power_spectrum in ellipsoidal_density_projection.py such that sum_over_samples -> mean_over_samples This seems to improve the benzene dataset performance.
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I think I will just add the AniSOAP JOSS paper to this PR too -- simple copy-paste. |
… can be built with make html on each person's local machine
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| descriptors by computing anisotrophy extensions. | ||
| suitable for machine learning use. This project aims to extend the popular Smooth Overlap of Atomic Positions (SOAP) | ||
| descriptors to coarse-grained systems consisting of aspherical particles | ||
| with anisotropic interactions. |
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Needs a graphic in the future -- can you make an issue for this?
Co-authored-by: Rose K. Cersonsky <[email protected]>
Co-authored-by: Rose K. Cersonsky <[email protected]>
Co-authored-by: Rose K. Cersonsky <[email protected]>
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I think I have the basic structure here, with updated documentation and some some notebooks that are "embedded" (i.e. just linked).