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) | 10.084 | 16.012 | 7.064 | 90.00 | 116.36 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 10.055 | 16.022 | 7.069 | 90.00 | 116.32 | 90.00 | -707.709 eV | 0.07% | Download CIF |
| MACE-OFF | Cc (9) | 9.893 | 15.930 | 7.370 | 90.00 | 114.25 | 90.00 | -88714.735 kJ/mol | 1.32% | Download CIF |
| UMA | Cc (9) | 10.131 | 16.135 | 7.124 | 90.00 | 116.33 | 90.00 | -706.326 eV | 0.35% | Download CIF |
| GAFF+MACE | Cc (9) | 9.885 | 16.106 | 7.084 | 90.00 | 115.69 | 90.00 | -707.706 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.890 | 15.956 | 7.367 | 90.00 | 114.26 | 90.00 | -88714.732 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Cc (9) | 10.095 | 16.137 | 7.239 | 90.00 | 117.16 | 90.00 | -706.324 eV | 0.64% | 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.