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) | 10.420 | 12.063 | 25.360 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.309 | 12.187 | 24.422 | 90.00 | 90.00 | 90.00 | -2275.748 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 10.183 | 11.893 | 24.782 | 90.00 | 90.00 | 90.00 | -229912.059 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 10.420 | 12.037 | 25.015 | 90.00 | 90.00 | 90.00 | -2265.007 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.393 | 12.804 | 23.313 | 90.00 | 90.00 | 90.00 | -2276.602 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.146 | 11.967 | 24.506 | 90.00 | 90.00 | 90.00 | -229912.044 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.427 | 12.096 | 24.784 | 90.00 | 90.00 | 90.00 | -2264.651 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.