Recover 15 superconductors lost to the std filter, and fix the tc aggregation (relates to #3) - #4
Open
dl-eigenart wants to merge 2 commits into
Open
Recover 15 superconductors lost to the std filter, and fix the tc aggregation (relates to #3)#4dl-eigenart wants to merge 2 commits into
dl-eigenart wants to merge 2 commits into
Conversation
Entries with tc == 0 encode "tested, not superconducting" and should not enter the mean or the standard deviation used by the max_std_tc filter.
Author
|
Reference for this change, in case it is useful for the commit message or a https://doi.org/10.5281/zenodo.22235399 Section 4 of the deposit documents the measured effect of this patch on the Happy to amend the patch in any direction you prefer. |
Correct attribution in explanatory comment Stanev et al. (2018) explicitly warn against reading the zero as a measurement; the placeholder is in the distributed file, not a recommendation of that paper.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Follow-up to #3, as suggested by @pfriederich.
What this recovers
Fifteen materials that are currently dropped from 3DSC entirely come back, among them four that most T_c work would consider standard:
Nothing is removed and no class shifts. The 19 corrected values are the low-T_c cases from #3 that originate here, e.g.
Ir50Te501.5 → 3.0 K andBi50Sb501.47 → 2.94 K.Verification
The check script is attached. The formula normalisation it uses was rebuilt for the test and reproduces
norm_formula_scfrom3DSC_MP.csvfor 5 726 of 5 773 entries (99.19 %); the remainder are sub-permille rounding differences from pymatgen parsing. Running inside the repository removes even those, since the original function applies.Reach
This fixes every case that originates in this repository. Of the 139 entries listed in #3, 34 are of that kind. For the remaining ~105 the halved value is already present in
Supercon_data_by_2018_Stanev.csv— it predates this pipeline and would need re-aggregation from MDR SuperCon, which is a separate question and not one a patch here can answer.Also
The comment and
printat that spot said "median" while the code computedmean; corrected alongside.Best wishes, Daniel Leonforte
z12_patch_wirkung.csv
verify_patch.py