Add SymmetrizedModel#119
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…n in SymmetrizedModel
…nd SymmetrizedCalculator
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There are a few remaining issues on if and how should this model be integrated into the SymmetrizedCalculator. In particular there are some inconsistencies on how the grid lambda is chosen. The choice made in the model are exact, while I think the calculator at this stage is only exact when you compute the mean (not the variance) |
…tion, naming and packaging
…lambda against the declared target
…rojection records, trim duplication
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Add
SymmetrizedModelwrapper to compute O(3) average and metrics for metatomic models.Contributor (creator of pull-request) checklist
[ ] Issue referenced (for PRs that solve an issue)?Reviewer checklist
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)