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) | 10.204 | 11.468 | 18.480 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.276 | 10.850 | 18.084 | 90.00 | 90.00 | 90.00 | -1411.882 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 9.703 | 11.216 | 18.086 | 90.00 | 90.00 | 90.00 | -147767.125 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 10.200 | 11.448 | 18.454 | 90.00 | 90.00 | 90.00 | -1406.378 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.146 | 10.926 | 18.071 | 90.00 | 90.00 | 90.00 | -1411.879 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.871 | 11.228 | 18.054 | 90.00 | 90.00 | 90.00 | -147766.944 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.992 | 11.374 | 18.207 | 90.00 | 90.00 | 90.00 | -1406.429 eV | 0.73% | 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.