[IN]

[lukeamyers]

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 @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]

ybco6.zip

YBCO6

[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!

[lukeamyers]

ybco6.zip

YBCO6

[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.

[lukeamyers]

ybco6_vol_10.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/c2412071. For results, please see the table below:

pySIPFENN:	name	SIPFENN_NN30-OQMD [eV/atom]
ybco6_vol_0.POSCAR	-2.1219
ybco6_vol_1.POSCAR	-2.1284
ybco6_vol_2.POSCAR	-2.1344
ybco6_vol_3.POSCAR	-2.14
ybco6_vol_4.POSCAR	-2.1523
ybco6_vol_5.POSCAR	-2.1489
ybco6_vol_6.POSCAR	-2.1573
ybco6_vol_7.POSCAR	-2.1597
ybco6_vol_8.POSCAR	-2.1613
ybco6_vol_9.POSCAR	-2.1614
ybco6_vol_10.POSCAR	-2.1607

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]
ybco6_vol_0.POSCAR	-2.1051	0.1154	46.3395	102.5103	133.131	-2.234	0.0059
ybco6_vol_1.POSCAR	-2.1074	0.1167	44.9711	101.6913	135.7478	-2.2391	0.0206
ybco6_vol_2.POSCAR	-2.1116	0.1705	43.5024	99.1959	136.1978	-2.2448	0.0014
ybco6_vol_3.POSCAR	-2.1134	0.1703	42.9828	97.3296	135.7299	-2.2458	0.0147
ybco6_vol_4.POSCAR	-2.1183	0.1666	38.1682	94.7947	127.1666	-2.2417	0.0142
ybco6_vol_5.POSCAR	-2.114	0.1577	39.2721	95.7604	131.9534	-2.2446	0.0274
ybco6_vol_6.POSCAR	-2.1196	0.1355	37.6345	94.3189	126.4777	-2.2419	-0.0006
ybco6_vol_7.POSCAR	-2.1217	0.1029	36.9457	93.4488	124.8498	-2.2417	0.0115
ybco6_vol_8.POSCAR	-2.1292	0.1289	36.6836	92.5109	122.0164	-2.2381	0.0171
ybco6_vol_9.POSCAR	-2.1309	0.148	36.456	92.2103	119.1404	-2.2374	0.0811
ybco6_vol_10.POSCAR	-2.1132	0.1311	33.8084	91.3065	120.1416	-2.2155	0.0692

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]
ybco6_vol_0.POSCAR	-6.5286	-6.5713
ybco6_vol_1.POSCAR	-6.5422	-6.5717
ybco6_vol_2.POSCAR	-6.5527	-6.5726
ybco6_vol_3.POSCAR	-6.561	-6.5725
ybco6_vol_4.POSCAR	-6.5722	-6.5729
ybco6_vol_5.POSCAR	-6.5709	-6.5719
ybco6_vol_6.POSCAR	-6.5738	-6.5738
ybco6_vol_7.POSCAR	-6.5751	-6.5751
ybco6_vol_8.POSCAR	-6.5748	-6.5748
ybco6_vol_9.POSCAR	-6.5729	-6.5729
ybco6_vol_10.POSCAR	-6.5698	-6.5737

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!