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) | 9.686 | 9.984 | 15.109 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.290 | 10.174 | 15.537 | 90.00 | 90.00 | 90.00 | -984.916 eV | 1.47% | Download CIF |
| MACE-OFF | P212121 (19) | 9.599 | 9.768 | 14.559 | 90.00 | 90.00 | 90.00 | -115786.638 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 9.688 | 9.986 | 15.109 | 90.00 | 90.00 | 90.00 | -981.019 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.678 | 10.052 | 15.072 | 90.00 | 90.00 | 90.00 | -984.550 eV | 0.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.499 | 10.138 | 14.389 | 90.00 | 90.00 | 90.00 | -115786.407 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.612 | 10.209 | 14.876 | 90.00 | 90.00 | 90.00 | -980.808 eV | 0.76% | 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.