Errors when use OrbitalFieldMatrix featuizer with materials project data

[liu.cha...@gmail.com]

Hi, try to calculate OFM from compouds' structures in materials project.

almost structures are OK but some ones got errors.

for example:

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mp_id: mp-623782

QH6214 qhull input error: not enough points(2) to construct initial simplex (need 5)

While executing:  | qhull v Qz Qc Qbb
Options selected for Qhull 2015.2.r 2016/01/18:
  run-id 1652223445  voronoi  Qz-infinity-point  Qcoplanar-keep  Qbbound-last
  _pre-merge  _zero-centrum  Qinterior-keep

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This not the only one but all errors are similar.

Could you check it.

Thanks.

[Logan Ward]

Thanks for reporting this problem!

 

I suspect what’s happening here is a problem in the Voronoi tessellation code used by OFM. Voronoi tessellations tend to fail for some crystal structures due to numerical issues inherent to Voronoi tessellations of high-symmetry structures. I typically see an error rate of a about 1% for crystalline materials.

 

I have opened an issue on Matminer that suggests we report better error messages, and a few ideas to help lower the error rate.

 

Best,

Logan

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[liu.cha...@gmail.com]

Thank you for your really quick reply. I will follow the issue.

Best,

Chang

在 2018年7月5日星期四 UTC+9上午12:49:34，Logan Ward写道：

在 2018年7月5日星期四 UTC+9上午12:49:34，Logan Ward写道：