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) | 7.849 | 14.085 | 17.233 | 113.19 | 98.52 | 96.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.692 | 14.378 | 16.595 | 112.69 | 96.96 | 94.78 | -1151.992 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.802 | 13.884 | 17.090 | 110.49 | 102.10 | 97.08 | -152213.531 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 7.857 | 14.096 | 17.255 | 113.19 | 98.47 | 96.43 | -1148.018 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.699 | 14.593 | 15.766 | 110.24 | 97.48 | 93.78 | -1152.137 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.792 | 14.030 | 17.009 | 113.62 | 98.06 | 97.05 | -152213.567 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.892 | 13.987 | 17.251 | 112.11 | 98.27 | 97.41 | -1147.984 eV | 0.44% | 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.