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) | 12.027 | 9.155 | 19.159 | 90.00 | 120.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.959 | 9.278 | 19.223 | 90.00 | 124.00 | 90.00 | -1263.653 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.999 | 9.098 | 19.033 | 90.00 | 120.31 | 90.00 | -155355.290 kJ/mol | 0.25% | Download CIF |
| UMA Best | P21/c (14) | 12.029 | 9.158 | 19.168 | 90.00 | 120.27 | 90.00 | -1258.014 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.979 | 9.271 | 19.197 | 90.00 | 124.35 | 90.00 | -1263.506 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.957 | 9.384 | 19.084 | 90.00 | 122.07 | 90.00 | -155355.072 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.896 | 9.512 | 19.341 | 90.00 | 121.55 | 90.00 | -1257.721 eV | 1.11% | 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.