amkrajewski
commented
1 month ago Closed amkrajewski closed 1 month ago
amkrajewski
commented
1 month ago 
github-actions[bot]
commented
1 month 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
1 month 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.
github-actions[bot]
commented
1 month ago 🚀 [3/3] All Done! Your submission and all results been persisted under contrib.mpdd.org/d6d6fac1. For results, please see the table below:
| pySIPFENN: | name | SIPFENN_NN30-OQMD [eV/atom] |
|---|---|---|
| Ce3Pt4.POSCAR | -1.0403 | |
| CePt2.POSCAR | -0.9653 | |
| CePt3.POSCAR | -0.708 | |
| CePt5.POSCAR | -0.6788 | |
| CePt.POSCAR | -1.0644 | |
| Sc2Pt.POSCAR | -0.9146 | |
| Sc57Pt13.POSCAR | -0.5439 | |
| ScPt3.POSCAR | -0.9368 | |
| ScPt.POSCAR | -1.1824 | |
| V3Pt.POSCAR | -0.3017 | |
| VPt2.POSCAR | -0.4452 | |
| VPt3.POSCAR | -0.4164 | |
| VPt8.POSCAR | -0.1997 | |
| VPt.POSCAR | -0.3674 | |
| Y2Pt.POSCAR | -0.9233 | |
| Y3Pt.POSCAR | -0.6906 | |
| YPt2.POSCAR | -1.0917 | |
| YPt3.POSCAR | -0.9209 | |
| YPt.POSCAR | -1.2069 |
| 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] |
|---|---|---|---|---|---|---|---|---|
| Ce3Pt4.POSCAR | -1.2308 | -0.0229 | 29.9881 | 120.9769 | 431.9819 | -1.1193 | -0.0014 | |
| CePt2.POSCAR | -1.1132 | 0.0441 | 59.5662 | 146.5708 | 453.2668 | -1.0101 | 0.0061 | |
| CePt3.POSCAR | -1.0027 | 0.0012 | 65.9571 | 180.6461 | 437.865 | -0.9928 | 0.0124 | |
| CePt5.POSCAR | -0.7507 | 0.0255 | 63.8777 | 175.2851 | 440.2251 | -0.7053 | -0.0015 | |
| CePt.POSCAR | -1.2038 | -0.0943 | 26.9326 | 109.3658 | 404.7435 | -1.1253 | 0.0013 | |
| Sc2Pt.POSCAR | -1.0122 | 0.0336 | 44.8288 | 102.3274 | 461.2084 | -0.9863 | -0.001 | |
| Sc57Pt13.POSCAR | -0.4965 | 0.0251 | 27.0334 | 79.639 | 477.3541 | -0.5747 | 0.0203 | |
| ScPt3.POSCAR | -1.0812 | -0.0277 | 94.9387 | 205.238 | 443.2074 | -1.0544 | 0.0086 | |
| ScPt.POSCAR | -1.296 | 0.003 | 43.8789 | 143.2059 | 456.0295 | -1.2248 | 0.0072 | |
| V3Pt.POSCAR | -0.4297 | -0.0269 | 101.2724 | 222.7885 | 404.6262 | -0.4429 | -0.0049 | |
| VPt2.POSCAR | -0.5428 | -0.0036 | 87.0208 | 237.5953 | 404.647 | -0.5523 | -0.0014 | |
| VPt3.POSCAR | -0.4362 | -0.0033 | 102.5701 | 247.5135 | 416.3522 | -0.4496 | -0.0034 | |
| VPt8.POSCAR | -0.3253 | -0.0079 | 99.1228 | 248.7455 | 416.8261 | -0.337 | -0.0059 | |
| VPt.POSCAR | -0.4893 | -0.013 | 72.9506 | 234.809 | 408.7929 | -0.5229 | -0.0021 | |
| Y2Pt.POSCAR | -1.0039 | 0.0018 | 19.6476 | 64.4268 | 469.4183 | -0.9585 | -0.0099 | |
| Y3Pt.POSCAR | -0.7535 | 0.0474 | 24.7966 | 59.5276 | 469.1323 | -0.7098 | 0.0053 | |
| YPt2.POSCAR | -1.1382 | -0.003 | 34.6098 | 138.3426 | 452.6436 | -1.0976 | -0.0038 | |
| YPt3.POSCAR | -1.0655 | 0.0055 | 76.2158 | 176.0553 | 451.27 | -1.002 | 0.0024 | |
| YPt.POSCAR | -1.3659 | 0.0033 | 37.3361 | 112.2426 | 454.1559 | -1.2687 | -0.011 |
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] |
|---|---|---|---|
| Ce3Pt4.POSCAR | -7.1405 | -7.1431 | |
| CePt2.POSCAR | -7.0606 | -7.0606 | |
| CePt3.POSCAR | -7.0238 | -7.025 | |
| CePt5.POSCAR | -6.7265 | -6.7305 | |
| CePt.POSCAR | -7.0791 | -7.0835 | |
| Sc2Pt.POSCAR | -7.2182 | -7.2216 | |
| Sc57Pt13.POSCAR | -6.8154 | -6.8154 | |
| ScPt3.POSCAR | -7.1516 | -7.1587 | |
| ScPt.POSCAR | -7.4522 | -7.4529 | |
| V3Pt.POSCAR | -8.7236 | -8.7248 | |
| VPt2.POSCAR | -7.5431 | -7.5501 | |
| VPt3.POSCAR | -7.2512 | -7.2516 | |
| VPt8.POSCAR | -6.62 | -6.6267 | |
| VPt.POSCAR | -8.084 | -8.0878 | |
| Y2Pt.POSCAR | -7.2602 | -7.2608 | |
| Y3Pt.POSCAR | -7.0751 | -7.0751 | |
| YPt2.POSCAR | -7.3244 | -7.3281 | |
| YPt3.POSCAR | -7.1251 | -7.1286 | |
| YPt.POSCAR | -7.4931 | -7.4953 |
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!
amkrajewski
commented
1 month ago Just some comment :) - should fail
github-actions[bot]
commented
1 month 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
1 month ago 😢 I could not download the task ZIP file. Exiting now...
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.
pySIPFENNframework, returning (1) array of descriptors (feature vectors) in Numpy.npyandCSVformats you can use for your ML modelling, alongside formation energy predictions.ALIGNNframework, returning (1) results from 7ALIGNNmodels specified here and (2) compressed graph representation files.CHGNetmodel, 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.