[IN]

[lyw998111]

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!

[github-actions[bot]]

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]

vasp VASP.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]]

👍 [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.

[github-actions[bot]]

😢 I tried to read provided structure files and perform symmetry analysis, but something went wrong... You can see detailed logs for this run here: https://github.com/amkrajewski/MPDD-X/actions/runs/10773420536

[lyw998111]

cif [Uploading VASP.zip…]()

[github-actions[bot]]

😢 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]]

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

[lyw998111]

cif cif.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]]

👍 [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.

[github-actions[bot]]

😢 I tried to read provided structure files and perform symmetry analysis, but something went wrong... You can see detailed logs for this run here: https://github.com/amkrajewski/MPDD-X/actions/runs/10773589882

[lyw998111]

vasp LiZn.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]]

👍 [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.

[github-actions[bot]]

⚠️ One or more required calculation steps failed. The workflow has been cancelled. Please check the logs for more details: https://github.com/amkrajewski/MPDD-X/actions/runs/10773679537

[amkrajewski]

Hi @lyw998111

• The LiZn.zip passed through pySIPFENN and ALIGNN happily, but for some reason, CHGNet cannot parse it and returns An error occurred: string indices must be integers, not 'str', as you can see in the action log.

• You can see the partial output (pySIPFENN and ALIGNN) in the logs, if that works for you:

  name	ALIGNN-JARVIS Formation Energy [eV/atom]	ALIGNN-JARVIS MBJ Bandgap [eV]	ALIGNN-JARVIS Shear Modulus [GPa]	ALIGNN-JARVIS Bulk Modulus [GPa]	ALIGNN-JARVIS Exfoliation Energy [meV/atom]	ALIGNN-MP Formation Energy [eV/atom]	ALIGNN-MP PBE Bandgap [eV]
  POSCAR.VASP	-0.2516	-0.0304	31.4424	42.5166	526.1657	-0.2194	0.0143

  name	SIPFENN_NN30-OQMD [eV/atom]
  POSCAR.VASP	-0.1876