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Add better dataset with stresses (or virials) #302

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frostedoyster opened this issue Jul 16, 2024 · 0 comments · Fixed by #313
Closed

Add better dataset with stresses (or virials) #302

frostedoyster opened this issue Jul 16, 2024 · 0 comments · Fixed by #313
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Infrastructure: Miscellaneous General infrastructure issues Priority: Medium Important issues to address after high priority.

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@frostedoyster
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As found out in #296, we only have 10 alchemical structures to perform tests on strain gradients.
However, these are very few (because they're large, so we kept 10 so as to limit their size), and this breaks our models since they complain about missing atomic types in the train dataset when compared to validation and test.

We should find a dataset with small periodic structures with stresses or virials, and add the missing test in #296

@frostedoyster frostedoyster added Priority: Medium Important issues to address after high priority. Infrastructure: Miscellaneous General infrastructure issues labels Jul 16, 2024
@frostedoyster frostedoyster self-assigned this Jul 16, 2024
@frostedoyster frostedoyster mentioned this issue Jul 23, 2024
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Labels
Infrastructure: Miscellaneous General infrastructure issues Priority: Medium Important issues to address after high priority.
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