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 | Cc (9) | 11.344 | 12.521 | 12.454 | 90.00 | 113.55 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.742 | 14.043 | 11.717 | 90.00 | 108.71 | 90.00 | -1006.620 eV | 4.34% | Download CIF |
| MACE-OFF | Cc (9) | 11.330 | 12.414 | 12.848 | 90.00 | 116.10 | 90.00 | -190608.844 kJ/mol | 0.93% | Download CIF |
| UMA Best | Cc (9) | 11.555 | 12.698 | 12.653 | 90.00 | 113.65 | 90.00 | -1003.391 eV | 0.82% | Download CIF |
| GAFF+MACE | Cc (9) | 13.033 | 11.862 | 12.151 | 90.00 | 108.61 | 90.00 | -1006.762 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.325 | 12.434 | 12.815 | 90.00 | 116.13 | 90.00 | -190608.838 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Cc (9) | 11.696 | 12.817 | 12.505 | 90.00 | 115.23 | 90.00 | -1003.250 eV | 1.14% | 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.