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 | Cc (9) | 18.692 | 13.075 | 8.400 | 90.00 | 105.78 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 18.853 | 12.595 | 7.842 | 90.00 | 108.40 | 90.00 | -1301.790 eV | 2.11% | Download CIF |
| MACE-OFF | Cc (9) | 18.340 | 12.905 | 8.076 | 90.00 | 105.72 | 90.00 | -153875.381 kJ/mol | 1.18% | Download CIF |
| UMA Best | Cc (9) | 18.654 | 13.117 | 8.265 | 90.00 | 106.36 | 90.00 | -1302.650 eV | 0.41% | Download CIF |
| GAFF+MACE | Cc (9) | 17.888 | 13.154 | 7.784 | 90.00 | 107.15 | 90.00 | -1301.457 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 18.033 | 13.206 | 8.038 | 90.00 | 106.24 | 90.00 | -153875.304 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Cc (9) | 18.314 | 13.261 | 8.222 | 90.00 | 106.18 | 90.00 | -1302.527 eV | 0.96% | 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.