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) | 9.537 | 16.990 | 14.176 | 90.00 | 129.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.423 | 15.555 | 13.989 | 90.00 | 129.12 | 90.00 | -1174.116 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.389 | 16.443 | 14.190 | 90.00 | 130.28 | 90.00 | -137104.993 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 9.509 | 16.749 | 14.254 | 90.00 | 129.83 | 90.00 | -1169.191 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.099 | 17.226 | 12.928 | 90.00 | 125.99 | 90.00 | -1173.876 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.257 | 15.654 | 14.037 | 90.00 | 129.63 | 90.00 | -137105.545 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.511 | 16.914 | 13.760 | 90.00 | 128.72 | 90.00 | -1168.942 eV | 0.70% | 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.