Closed cwf7144 closed 3 months ago
Hello @cwf7144! Please comment below on this issue while attaching a ZIP file with atomic structures (POSCAR
/CIF
s) to get started! You can put keywords describing it in the body of the comment.
As soon as you do it, your atomic structures will be processed through several tools, described below, and return a neat Markdown report.
pySIPFENN
framework, returning (1) array of descriptors (feature vectors) in Numpy .npy
and CSV
formats you can use for your ML modelling, alongside formation energy predictions.ALIGNN
framework, returning (1) results from 7 ALIGNN
models specified here and (2) compressed graph representation files.CHGNet
model, returning (1) energy prediction for your input, (2) CHGNet
-relaxed structures in the same format (POSCAR
/CIF
) as your input, and (3) energy prediction for the relaxed structures.👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
We are happy to quickly add any structure-informed model which is a plug-and-play addition to our infrastructure, which will generally mean it either:
Utilizes already implemented representation, feature set, or its subset. Please check below as appropriate:
KS2022
or its subset.ALIGNN
graph representation.CHGNet
Is a lightweight tool, which can be quickly installed and run. Please check below as appropriate:
If it does not fall into the above categories, please dont get discouraged and still let us know! It will be much more work on our side, but we will probably be happy to work with you. To get started on that, please explain it in a few sentences.