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) | 7.194 | 11.355 | 19.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.116 | 10.998 | 19.072 | 90.00 | 90.00 | 90.00 | -1018.231 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 7.013 | 10.714 | 19.054 | 90.00 | 90.00 | 90.00 | -110560.374 kJ/mol | 1.49% | Download CIF |
| UMA | P212121 (19) | 7.164 | 10.947 | 19.260 | 90.00 | 90.00 | 90.00 | -1016.044 eV | 0.72% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.140 | 10.838 | 19.190 | 90.00 | 90.00 | 90.00 | -1018.180 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.015 | 10.721 | 19.062 | 90.00 | 90.00 | 90.00 | -110560.363 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.160 | 10.982 | 19.160 | 90.00 | 90.00 | 90.00 | -1016.056 eV | 0.66% | 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.