Errors when use OrbitalFieldMatrix featuizer with materials project data

Matminer
1

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

almost structures are OK but some ones got errors.

for example:

··· 
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

-----------------------------------------------------------------------------------------------------------------



This not the only one but all errors are similar.

Could you check it.




Thanks.
2

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

···

From: [email protected]
Sent: Wednesday, July 4, 2018 3:45 AM
To: matminer
Subject: Errors when use OrbitalFieldMatrix featuizer with materials projectdata

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

almost structures are OK but some ones got errors.

for example:

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

-----------------------------------------------------------------------------------------------------------------


This not the only one but all errors are similar.

Could you check it.

Thanks.

–
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3

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：

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

From: [email protected]
Sent: Wednesday, July 4, 2018 3:45 AM
To: matminer
Subject: Errors when use OrbitalFieldMatrix featuizer with materials projectdata

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

almost structures are OK but some ones got errors.

for example:

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

-----------------------------------------------------------------------------------------------------------------

 

This not the only one but all errors are similar.

Could you check it.

 

Thanks.

–
You received this message because you are subscribed to the Google Groups “matminer” group.
To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].
To view this discussion on the web visit https://groups.google.com/d/msgid/matminer/6403ae54-3c89-4c4e-88de-be730b066861%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

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

···

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

From: [email protected]
Sent: Wednesday, July 4, 2018 3:45 AM
To: matminer
Subject: Errors when use OrbitalFieldMatrix featuizer with materials projectdata

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

almost structures are OK but some ones got errors.

for example:

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

-----------------------------------------------------------------------------------------------------------------

 

This not the only one but all errors are similar.

Could you check it.

 

Thanks.

–
You received this message because you are subscribed to the Google Groups “matminer” group.
To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].
To view this discussion on the web visit https://groups.google.com/d/msgid/matminer/6403ae54-3c89-4c4e-88de-be730b066861%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.