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) | 13.833 | 7.342 | 15.984 | 90.00 | 91.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.495 | 7.283 | 15.687 | 90.00 | 91.00 | 90.00 | -1058.095 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 13.905 | 7.010 | 15.821 | 90.00 | 92.06 | 90.00 | -144790.885 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 13.844 | 7.344 | 15.991 | 90.00 | 91.05 | 90.00 | -1054.148 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.724 | 7.869 | 14.389 | 90.00 | 91.63 | 90.00 | -1057.961 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.477 | 7.597 | 14.876 | 90.00 | 91.23 | 90.00 | -144790.709 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.574 | 8.257 | 14.589 | 90.00 | 91.94 | 90.00 | -1053.814 eV | 3.93% | 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.