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) | 7.939 | 30.080 | 7.325 | 90.00 | 90.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.981 | 29.249 | 7.466 | 90.00 | 90.25 | 90.00 | -1194.842 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.904 | 29.942 | 7.327 | 90.00 | 90.63 | 90.00 | -148712.295 kJ/mol | 0.16% | Download CIF |
| UMA Best | P21/c (14) | 7.949 | 30.079 | 7.338 | 90.00 | 90.70 | 90.00 | -1191.247 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.006 | 29.156 | 7.495 | 90.00 | 90.57 | 90.00 | -1194.853 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.762 | 29.709 | 7.529 | 90.00 | 92.78 | 90.00 | -148712.244 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.034 | 30.030 | 7.550 | 90.00 | 90.06 | 90.00 | -1191.131 eV | 0.80% | 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.