amkrajewski
commented
7 months ago Open amkrajewski opened 7 months ago
amkrajewski
commented
7 months ago 
github-actions[bot]
commented
7 months ago 👍 [1/3] I found a ZIP file linked in your comment. I will now attempt to download it and validate contents.
github-actions[bot]
commented
7 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. This should take a couple of minutes to return.
github-actions[bot]
commented
7 months ago 😢 Something went wrong at the CHGNet calculation step...
amkrajewski
commented
7 months ago github-actions[bot]
commented
7 months ago 👍 [1/3] I found a ZIP file linked in your comment. I will now attempt to download it and validate contents.
github-actions[bot]
commented
7 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. This should take a couple of minutes to return.
github-actions[bot]
commented
7 months ago 😢 Something went wrong at the CHGNet calculation step...
amkrajewski
commented
7 months ago github-actions[bot]
commented
7 months ago 👍 [1/3] I found a ZIP file linked in your comment. I will now attempt to download it and validate contents.
github-actions[bot]
commented
7 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. This should take a couple of minutes to return.
github-actions[bot]
commented
7 months ago 🚀 [3/3] All Done! Obtained results are in 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!
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.