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) | 7.400 | 7.860 | 39.808 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.228 | 7.711 | 39.450 | 90.00 | 90.00 | 90.00 | -1552.358 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 7.236 | 7.765 | 38.697 | 90.00 | 90.00 | 90.00 | -158623.719 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 7.365 | 7.795 | 39.618 | 90.00 | 90.00 | 90.00 | -1545.918 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.846 | 7.749 | 40.429 | 90.00 | 90.00 | 90.00 | -1552.267 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.135 | 7.761 | 38.613 | 90.00 | 90.00 | 90.00 | -158623.652 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.247 | 7.730 | 39.714 | 90.00 | 90.00 | 90.00 | -1545.688 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.