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) | 11.916 | 8.420 | 20.259 | 90.00 | 105.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.426 | 8.285 | 20.200 | 90.00 | 105.22 | 90.00 | -1334.847 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 11.552 | 8.225 | 19.650 | 90.00 | 104.71 | 90.00 | -153865.239 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 11.805 | 8.431 | 20.190 | 90.00 | 104.64 | 90.00 | -1329.489 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.467 | 8.203 | 20.223 | 90.00 | 105.86 | 90.00 | -1334.906 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.540 | 8.210 | 19.917 | 90.00 | 105.98 | 90.00 | -153865.221 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.772 | 8.314 | 20.282 | 90.00 | 105.85 | 90.00 | -1329.423 eV | 0.50% | 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.