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 | P212121 (19) | 7.385 | 10.123 | 17.864 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.190 | 9.933 | 17.273 | 90.00 | 90.00 | 90.00 | -930.283 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 7.287 | 9.908 | 17.777 | 90.00 | 90.00 | 90.00 | -98087.615 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 7.371 | 10.074 | 17.839 | 90.00 | 90.00 | 90.00 | -925.189 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.124 | 10.257 | 16.724 | 90.00 | 90.00 | 90.00 | -929.901 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.183 | 10.216 | 17.209 | 90.00 | 90.00 | 90.00 | -98087.594 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.288 | 10.341 | 17.487 | 90.00 | 90.00 | 90.00 | -925.056 eV | 0.93% | 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.