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) | 11.594 | 7.774 | 15.174 | 90.00 | 94.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.386 | 7.645 | 15.027 | 90.00 | 95.07 | 90.00 | -905.097 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 11.362 | 7.621 | 14.664 | 90.00 | 94.94 | 90.00 | -105991.137 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 11.519 | 7.721 | 15.063 | 90.00 | 94.74 | 90.00 | -901.939 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.295 | 7.678 | 14.999 | 90.00 | 96.45 | 90.00 | -905.095 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.426 | 7.686 | 14.483 | 90.00 | 97.83 | 90.00 | -105991.116 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.672 | 7.770 | 14.864 | 90.00 | 97.95 | 90.00 | -901.870 eV | 0.77% | 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.