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 | P-1 (2) | 8.510 | 11.283 | 11.567 | 83.01 | 83.91 | 83.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.420 | 11.373 | 11.412 | 83.33 | 83.94 | 84.49 | -721.761 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 8.390 | 10.720 | 11.255 | 84.32 | 84.15 | 84.79 | -83137.459 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 8.491 | 11.256 | 11.541 | 83.10 | 83.92 | 83.49 | -716.812 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.407 | 10.963 | 11.868 | 82.81 | 87.47 | 85.95 | -721.847 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.382 | 10.819 | 11.138 | 82.80 | 84.81 | 84.49 | -83137.443 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.494 | 11.167 | 11.320 | 82.17 | 85.05 | 83.78 | -716.799 eV | 0.77% | 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.