[IN] Test

[amkrajewski]

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 @amkrajewski! 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.

[amkrajewski]

28output_poscar.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]]

🚀 [3/3] All Done! Your submission and all results been persisted under contrib.mpdd.org/6d844c20. For results, please see the table below:

pySIPFENN:	name	SIPFENN_NN30-OQMD [eV/atom]
POS1.POSCAR	-2.1795
POS2.POSCAR	-2.1757
POS3.POSCAR	-2.1721
POS4.POSCAR	-2.1617
POS5.POSCAR	-2.1617
POS6.POSCAR	-2.1971
POS7.POSCAR	-2.1565
POS8.POSCAR	-2.162
POS9.POSCAR	-2.1971
POS10.POSCAR	-2.1795
POS11.POSCAR	-2.1617
POS12.POSCAR	-2.1971
POS13.POSCAR	-2.1947
POS14.POSCAR	-2.1971
POS15.POSCAR	-2.2337
POS16.POSCAR	-2.1923

ALIGNN:	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]
POS1.POSCAR	-1.6943	5.7403	105.4842	190.9032	75.7562	-1.3171	2.5678
POS2.POSCAR	-1.7022	5.7204	105.1507	190.241	67.2143	-1.3326	2.5193
POS3.POSCAR	-1.6948	5.7173	104.9161	190.2089	68.8701	-1.3202	2.4758
POS4.POSCAR	-1.7103	5.7212	107.0084	192.76	69.53	-1.3459	2.5426
POS5.POSCAR	-1.7082	5.7756	104.9222	190.1892	72.7455	-1.3681	2.6568
POS6.POSCAR	-1.7267	5.7661	104.7497	190.6456	74.6281	-1.3558	2.6357
POS7.POSCAR	-1.7023	5.8206	104.9592	189.77	74.6987	-1.3364	2.5778
POS8.POSCAR	-1.7024	5.785	104.595	189.9404	75.0354	-1.3142	2.5446
POS9.POSCAR	-1.7229	5.8222	106.8579	191.6246	72.7231	-1.3527	2.631
POS10.POSCAR	-1.6899	5.7499	105.8795	191.4178	75.3754	-1.3092	2.5622
POS11.POSCAR	-1.7156	5.9501	107.5848	192.3704	77.9746	-1.3595	2.6407
POS12.POSCAR	-1.7315	5.7704	106.1748	191.5511	75.0115	-1.3392	2.6168
POS13.POSCAR	-1.7246	5.7627	105.8529	189.8681	69.2647	-1.3406	2.6045
POS14.POSCAR	-1.7298	5.7718	105.4134	190.3587	72.2469	-1.3643	2.6818
POS15.POSCAR	-1.7493	5.758	104.9614	190.8326	74.3743	-1.351	2.6596
POS16.POSCAR	-1.7335	5.8112	105.5416	190.675	70.1058	-1.3653	2.6319

CHGNet:

Please note that these are energies, not formation energies.	Name	CHGNet_0.3.0-MP Energy [eV/atom]	CHGNet_0.3.0-MP Relaxed Energy [eV/atom]
POS1.POSCAR	-4.8025	-6.4985
POS2.POSCAR	-4.7989	-6.4752
POS3.POSCAR	-4.7968	-6.4717
POS4.POSCAR	-4.8027	-6.5373
POS5.POSCAR	-4.8017	-6.4655
POS6.POSCAR	-4.8398	-6.4744
POS7.POSCAR	-4.8039	-6.487
POS8.POSCAR	-4.8002	-6.4897
POS9.POSCAR	-4.8406	-6.5061
POS10.POSCAR	-4.8026	-6.4983
POS11.POSCAR	-4.803	-6.5373
POS12.POSCAR	-4.8405	-6.5062
POS13.POSCAR	-4.8366	-6.4595
POS14.POSCAR	-4.8398	-6.4743
POS15.POSCAR	-4.879	-6.5094
POS16.POSCAR	-4.8393	-6.4742

For the next 30 days, you can also download other results like pySIPFENN's raw descriptor data Numpy array and CHGNet-relaxed structure files under Artifact tab here Enjoy!