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) | 8.898 | 17.151 | 13.759 | 90.00 | 125.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.404 | 18.394 | 12.994 | 90.00 | 122.27 | 90.00 | -1160.378 eV | 3.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.824 | 16.992 | 13.522 | 90.00 | 126.18 | 90.00 | -122969.882 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 8.902 | 17.158 | 13.763 | 90.00 | 125.78 | 90.00 | -1155.316 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.439 | 18.341 | 12.981 | 90.00 | 122.59 | 90.00 | -1160.361 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.058 | 16.580 | 13.560 | 90.00 | 128.45 | 90.00 | -122969.941 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.248 | 16.930 | 13.833 | 90.00 | 127.96 | 90.00 | -1155.250 eV | 1.16% | 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.