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) | 8.747 | 16.308 | 14.245 | 90.00 | 124.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.426 | 15.904 | 14.080 | 90.00 | 125.88 | 90.00 | -1150.953 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.609 | 15.833 | 13.951 | 90.00 | 125.13 | 90.00 | -127187.646 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.745 | 16.284 | 14.242 | 90.00 | 124.17 | 90.00 | -1146.531 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.451 | 15.705 | 14.173 | 90.00 | 125.59 | 90.00 | -1150.961 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.540 | 15.704 | 13.969 | 90.00 | 125.13 | 90.00 | -127187.783 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.775 | 16.097 | 14.308 | 90.00 | 124.63 | 90.00 | -1146.540 eV | 0.39% | 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.