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) | 11.968 | 8.992 | 16.175 | 90.00 | 122.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.343 | 9.105 | 16.156 | 90.00 | 121.62 | 90.00 | -996.125 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 11.895 | 8.816 | 16.003 | 90.00 | 122.57 | 90.00 | -110017.294 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 11.971 | 8.990 | 16.171 | 90.00 | 122.20 | 90.00 | -994.415 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.218 | 9.095 | 16.321 | 90.00 | 121.80 | 90.00 | -996.158 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.687 | 8.751 | 16.257 | 90.00 | 122.59 | 90.00 | -110017.311 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.756 | 8.944 | 16.406 | 90.00 | 122.95 | 90.00 | -994.358 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.