[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] #38

Open lukeamyers opened 4 months ago

lukeamyers commented 4 months ago

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] commented 4 months ago

Hello @lukeamyers! 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.

lukeamyers commented 4 months ago

ybco6.zip

YBCO6

github-actions[bot] commented 4 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 4 months ago

👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN. You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.

amkrajewski commented 4 months ago

@lukeamyers CHGnet does not like 'vasp' extension

github-actions[bot] commented 4 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 4 months ago

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

lukeamyers commented 4 months ago

Got it. I'll remove the extension and try again

Get Outlook for Androidhttps://aka.ms/AAb9ysg

From: Adam M. Krajewski @.> Sent: Wednesday, May 22, 2024 4:26:29 PM To: amkrajewski/MPDD-X @.> Cc: Myers, Luke Allen @.>; Mention @.> Subject: Re: [amkrajewski/MPDD-X] [IN] (Issue #38)

@lukeamyershttps://github.com/lukeamyers CHGnet does not like 'vasp' extension

— Reply to this email directly, view it on GitHubhttps://github.com/amkrajewski/MPDD-X/issues/38#issuecomment-2125687185, or unsubscribehttps://github.com/notifications/unsubscribe-auth/BCL57P2D7SJ6TPXZCHLFSDTZDT5PLAVCNFSM6AAAAABIEIKCEGVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMRVGY4DOMJYGU. You are receiving this because you were mentioned.Message ID: @.***>

github-actions[bot] commented 4 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 4 months ago

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