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 | P212121 (19) | 8.132 | 12.160 | 15.703 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.882 | 12.050 | 15.221 | 90.00 | 90.00 | 90.00 | -1000.089 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 8.130 | 11.721 | 15.538 | 90.00 | 90.00 | 90.00 | -128397.243 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 8.136 | 12.166 | 15.715 | 90.00 | 90.00 | 90.00 | -994.495 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.916 | 12.034 | 14.929 | 90.00 | 90.00 | 90.00 | -1000.119 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.226 | 11.427 | 15.839 | 90.00 | 90.00 | 90.00 | -128397.186 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.275 | 11.681 | 16.008 | 90.00 | 90.00 | 90.00 | -994.362 eV | 1.27% | 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.