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) | 15.204 | 7.442 | 15.336 | 90.00 | 91.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.394 | 7.388 | 14.956 | 90.00 | 92.93 | 90.00 | -1115.961 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 15.035 | 7.189 | 15.176 | 90.00 | 92.07 | 90.00 | -131066.852 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 15.146 | 7.348 | 15.245 | 90.00 | 92.35 | 90.00 | -1112.828 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.223 | 7.397 | 14.970 | 90.00 | 93.02 | 90.00 | -1115.943 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.983 | 7.163 | 15.157 | 90.00 | 92.59 | 90.00 | -131066.825 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.079 | 7.334 | 15.220 | 90.00 | 92.74 | 90.00 | -1112.766 eV | 0.58% | 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.