Published September 12, 2020
| Version v1.1.0
Software
Open
sinastocker/MLinCRS: Code collection for KRR ML models
Authors/Creators
Description
This release presents examples on howto fit KRR models with SOAP representations, do farthest points sampling, do kernel PCAs and calculate reaction energies in a reaction network.
Files
sinastocker/MLinCRS-v1.1.0.zip
Files
(5.9 MB)
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md5:3223b6d41cff8139a12f7ecbf8040b9e
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Additional details
Related works
- Is supplement to
- https://github.com/sinastocker/MLinCRS/tree/v1.1.0 (URL)