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) | 8.018 | 11.156 | 16.254 | 90.00 | 117.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.875 | 11.125 | 16.027 | 90.00 | 117.41 | 90.00 | -871.569 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 7.814 | 10.896 | 16.297 | 90.00 | 118.58 | 90.00 | -109490.363 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.993 | 11.166 | 16.197 | 90.00 | 117.68 | 90.00 | -869.244 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.899 | 11.042 | 16.044 | 90.00 | 117.03 | 90.00 | -871.581 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.867 | 10.921 | 16.243 | 90.00 | 118.66 | 90.00 | -109490.345 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.981 | 10.996 | 16.252 | 90.00 | 117.52 | 90.00 | -869.137 eV | 0.34% | 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.