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@DanielYang59 DanielYang59 commented Apr 21, 2025

Summary

vdw radii data source:

John R. Rumble, ed., CRC Handbook of Chemistry and Physics, 105th Edition (Internet Version 2024), CRC Press/Taylor & Francis, Boca Raton, FL.

If a specific table is cited, use the format: "Physical Constants of Organic Compounds," in CRC Handbook of Chemistry and Physics, 105th Edition (Internet Version 2024), John R. Rumble, ed., CRC Press/Taylor & Francis, Boca Raton, FL.

@DanielYang59 DanielYang59 changed the title Update ptable vdw/metallic radii CSV source Update ptable vdw/metallic radii CSV source, revert #4345 Apr 21, 2025
@DanielYang59 DanielYang59 force-pushed the update-vdw-radii-from-crc-handbook branch from 49c2448 to cdb24cc Compare April 21, 2025 09:12
@DanielYang59 DanielYang59 force-pushed the update-vdw-radii-from-crc-handbook branch from b2e4803 to 1d7a8f1 Compare April 21, 2025 09:53
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DanielYang59 commented Apr 21, 2025

@rkingsbury I believe this PR has reverted #4345 and updated the radii.csv accordingly. Would appreciate it if you could help me double check as I currently don't have access to a CRC handbook (we could/should work on the CSV instead of the JSON :D ).

Currently the JSON generator is still work in progress and it would not overwrite the core/periodic_table.json directly, but rather generate a temporary duplicate at dev_scripts/periodic_table_resources/_periodic_table.json. As there's still something inconsistency between the JSON and it's parser in core/periodic_table.py to be addressed around how value/unit is handled and I'm working on this.


There's a temporary JSON compare script at dev_scripts in case you want to compare two JSONs. From my side, I reverted changes to the JSON in core, and update the CSV then regenerated the temporary JSON. And AFAIK these two are the same.

@DanielYang59 DanielYang59 marked this pull request as ready for review April 21, 2025 10:12
@DanielYang59 DanielYang59 force-pushed the update-vdw-radii-from-crc-handbook branch from 0b4ab2e to 04f3ddf Compare April 21, 2025 10:23
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Thanks @DanielYang59 ! Please connect with me via email and I can share the CRC data with you for double checking.

Note that I don't recall modifying the metallic radii in my previous PR; only the VdW ones. I'm not exactly sure about the meaning of "metallic radii".

@DanielYang59 DanielYang59 marked this pull request as draft April 21, 2025 15:21
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DanielYang59 commented Apr 21, 2025

Note that I don't recall modifying the metallic radii in my previous PR;

Ah okay I didn't noticed that thanks for remaining me!

I just tracked down the git history (JSON simply doesn't go well with version control). The "radii.csv" was added first in bec79b2 (already with "Metallic radii" data), and #1192 & #1241 directly added "metallic radii" to the JSON seemingly from a different source.

It's quite weird because the CSV data seems to come from Wikipedia and #1192 seems to refering to Wikipedia but ended up adding a different value. For example the metallic radius of K is 2.27 in CSV and wikipedia, but #1192 added a value of 2.381

I would revert changes to metallic radii to be consistent with CSV until we could verify the source from #1192

@DanielYang59 DanielYang59 changed the title Update ptable vdw/metallic radii CSV source, revert #4345 Update ptable vdw radii CSV source and JSON with CRC handbook Apr 21, 2025
@DanielYang59 DanielYang59 force-pushed the update-vdw-radii-from-crc-handbook branch from dcf410e to a4f5907 Compare April 21, 2025 16:18
@DanielYang59 DanielYang59 force-pushed the update-vdw-radii-from-crc-handbook branch from 037649b to 939ea85 Compare April 21, 2025 16:36
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DanielYang59 commented Apr 21, 2025

I can share the CRC data with you for double checking.

Thanks for sharing the vdw radii page. I just double checked all vdw radii, and noticed only one difference (could also be the 105th ed CRC handbook updated after the 91st ed):

@DanielYang59 DanielYang59 marked this pull request as ready for review April 21, 2025 16:42
@DanielYang59 DanielYang59 changed the title Update ptable vdw radii CSV source and JSON with CRC handbook Reapply update to ptable vdw radii CSV source and JSON with CRC handbook Apr 21, 2025
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I can share the CRC data with you for double checking.

Thanks for sharing the vdw radii page. I just double checked all vdw radii, and noticed only one difference (could also be the 105th ed CRC handbook after the 91st ed):

Great! Thank you for double checking. I'd go with the latest CRC value (2.43). A better value may have become available since the edition that I used in the previous PR.

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I'd go with the latest CRC value (2.43).

Yes it has been applied in 939ea85

@shyuep shyuep merged commit 193179c into materialsproject:master Apr 21, 2025
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@DanielYang59 DanielYang59 deleted the update-vdw-radii-from-crc-handbook branch April 21, 2025 19:49
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[DEV] Update CSV source for vdw/metallic radii data of core.periodic_table.json with CRC Handbook
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