Ce-Rh

[hamzabouchta]

You do not need to put in anything here :)

Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!

[github-actions[bot]]

Hello @hamzabouchta! Please comment below on this issue while attaching a ZIP file with atomic structures (POSCAR/CIFs) 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.

[hamzabouchta]

Ce-Eu-Rh (1) - Copie.zip

[github-actions[bot]]

👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!

[github-actions[bot]]

😢 The files supplied in ZIP do not have one of the required extensions: CIF or POSCAR (or VASP). If you need another format to work, let us know!

[amkrajewski]

Hi @hamzabouchta! At this moment, the POSCAR extension is needed after each file.