search

Ahri111 / SurrogateModel_MOF_Mechanical_Stability

Data and scripts for predicting the mechanical properties of MOFs
0 stars 0 forks source link

Can you provide the code for calculating soap in the article? Thank you very much! #1

Open suyuqiao34 opened 7 months ago

Ahri111 commented 7 months ago

Dear researcher seyuquio,

Thank you for reaching out me. The code that I utilized to extract SOAp descriptors can be found in https://github.com/Andrew-S-Rosen/QMOF/tree/main/machine_learning/soap_kernel. However, please keep in mind the fact that my descriptor is not average soap, which is based on similarity between different materials. If you have any trouble in extracting the SOAP descriptors, please send your code and cif or Xyz files to me! Be careful the fact that the Qmof code can only be activated if the structural files are Xyz ones.

Warm regards,

Jaejun Lee

2024년 1월 22일 (월) 오후 7:03, suyuqiao34 @.***>님이 작성:

— Reply to this email directly, view it on GitHub https://github.com/Ahri111/SurrogateModel_MOF_Mechanical_Stability/issues/1, or unsubscribe https://github.com/notifications/unsubscribe-auth/ATPOIFLZP742HU27FBR4XVDYPY2OHAVCNFSM6AAAAABCE5GTNCVHI2DSMVQWIX3LMV43ASLTON2WKOZSGA4TGNJUGA3DCNA . You are receiving this because you are subscribed to this thread.Message ID: @.***>

suyuqiao34 commented 7 months ago

I'm very glad to receive your reply, and thank you for your detailed answer！