7372649128
97%

Ran 31 Dec 2023 08:52PM UTC

Jobs 1

Files 20

Run time 3s

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

Build # 7372649128

Build Type

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

Run Details

804 of 832 relevant lines covered (96.63%)

0.97 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	7372649128.1	31 Dec 2023 08:52PM UTC	0	96.63

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