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Ran 31 Dec 2023 08:52PM UTC

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Committed 31 Dec 2023 08:46PM UTC coverage: 96.635% (-0.04%) from 96.675%

Job # 7372649128.1

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push

github

Committed by

web-flow

Commit Message

Use per-element ML models for local descriptors (#39)

* Implement a per-element version of SOAP

* Ensuring matrices are on same devices

* Scale scaling constants by number of atoms

* Use per-atom scaling in train, add patience to training

* Bug fix: Only scale forces one

I scaled the energy, so I don't need to scale the derivatives
of energy wrt descriptors

* Add lengthscale as option, remove HPO from notebook

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804 of 832 relevant lines covered (96.63%)

0.97 hits per line

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globus-labs / faster-molecular-hessians / 7372649128 / 1
97%
main: 97%

README BADGES
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