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) | 11.314 | 12.915 | 10.770 | 90.00 | 110.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.344 | 12.790 | 11.513 | 90.00 | 109.90 | 90.00 | -979.079 eV | 2.84% | Download CIF |
| MACE-OFF | P21/c (14) | 11.099 | 12.746 | 10.264 | 90.00 | 110.76 | 90.00 | -108132.139 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.321 | 12.920 | 10.776 | 90.00 | 110.98 | 90.00 | -974.644 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.239 | 12.819 | 11.566 | 90.00 | 110.10 | 90.00 | -979.091 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.098 | 12.849 | 10.179 | 90.00 | 111.47 | 90.00 | -108132.186 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.333 | 13.070 | 10.472 | 90.00 | 110.81 | 90.00 | -974.624 eV | 0.70% | 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.