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) | 10.297 | 18.734 | 11.014 | 90.00 | 92.26 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.897 | 18.627 | 10.860 | 90.00 | 93.34 | 90.00 | -1401.386 eV | 1.07% | Download CIF |
| MACE-OFF | Cc (9) | 10.213 | 18.311 | 10.766 | 90.00 | 92.49 | 90.00 | -137823.298 kJ/mol | 0.91% | Download CIF |
| UMA Best | Cc (9) | 10.300 | 18.738 | 11.017 | 90.00 | 92.27 | 90.00 | -1395.097 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 9.884 | 18.623 | 10.887 | 90.00 | 93.21 | 90.00 | -1401.346 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.971 | 18.478 | 10.880 | 90.00 | 92.76 | 90.00 | -137823.262 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Cc (9) | 10.066 | 18.759 | 11.059 | 90.00 | 92.68 | 90.00 | -1395.003 eV | 0.51% | 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.