HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 12.373 | 8.376 | 16.417 | 90.00 | 128.18 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.373 | 8.376 | 16.417 | 90.00 | 128.18 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.219 | 8.328 | 16.123 | 90.00 | 128.27 | 90.00 | -99268.173 kJ/mol | 0.61% | Download CIF |
| UMA | P21/c (14) | 12.410 | 8.444 | 16.454 | 90.00 | 128.41 | 90.00 | -897.223 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.373 | 8.376 | 16.417 | 90.00 | 128.18 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.627 | 9.321 | 14.892 | 90.00 | 123.95 | 90.00 | -99266.388 kJ/mol | 4.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.648 | 9.514 | 15.292 | 90.00 | 124.78 | 90.00 | -895.598 eV | 4.70% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.