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…peration on a future value (Socket): boolean evaluation' consider how the trajdata is kept and shared? or go striaght to mapping?
…singlefiledata: cant use as_path)
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…tors_calc.outputs.structs)) in node.graph or finalstructs in wg loop
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Including changes described by Elliott in PR #260 |
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| "## Results\n", | ||
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| "**Scientific**: Fine-tuned MACE model for NaCl with DFT-labeled training data (energies, forces, stresses)\n", |
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I think we want to show some actual results here e.g. maybe the descriptors of the selected (and not-selected, if we scale it up) structures, and the training plots as we have in descriptors_filter_qe.ipynb?
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Are there changes you haven't pushed? There are a few things marked as resolved with no comment or changes
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resolves #206