[IN] - Githubissues

amkrajewski / MPDD-X

[playing around for now] One stop solution for getting material properties with ML models while contributing to a community database.

MIT License

4 stars 0 forks source link

[IN] #52

Closed lyw998111 closed 2 months ago

lyw998111 commented 2 months ago

You do not need to put in anything here :)

Just open the issue by clicking the green "Submit new issue"; within 10-15s, a message instructing you how to upload your files should appear! LiZn.zip

github-actions[bot] commented 2 months ago

Hello @lyw998111! 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.

lyw998111 commented 2 months ago

github-actions[bot] commented 2 months ago

😢 Your comment does not contain any direct links to ZIP files. Please note that certain cloud providers do not support that. Try to directly drag-and-drop into a comment.

github-actions[bot] commented 2 months ago

😢 I could not download the task ZIP file. Exiting now...

lyw998111 commented 2 months ago

github-actions[bot] commented 2 months ago

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

github-actions[bot] commented 2 months ago

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

lyw998111 commented 2 months ago

Zn Li 1.0 6.096986000000 0.000000000000 0.000000000000 0.000000000000 6.096986000000 0.000000000000 0.000000000000 0.000000000000 6.096986000000 Li Zn 8 8 Direct 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.750000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 0.750000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.250000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000

github-actions[bot] commented 2 months ago

😢 Your comment does not contain any direct links to ZIP files. Please note that certain cloud providers do not support that. Try to directly drag-and-drop into a comment.

github-actions[bot] commented 2 months ago

😢 I could not download the task ZIP file. Exiting now...