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) | 7.414 | 11.981 | 22.826 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.177 | 11.899 | 22.505 | 90.00 | 90.00 | 90.00 | -1300.082 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 7.108 | 11.340 | 22.955 | 90.00 | 90.00 | 90.00 | -145484.374 kJ/mol | 1.67% | Download CIF |
| UMA Best | P212121 (19) | 7.414 | 11.984 | 22.836 | 90.00 | 90.00 | 90.00 | -1293.910 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.122 | 11.856 | 22.507 | 90.00 | 90.00 | 90.00 | -1300.140 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.060 | 11.360 | 22.832 | 90.00 | 90.00 | 90.00 | -145484.280 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.278 | 11.781 | 22.914 | 90.00 | 90.00 | 90.00 | -1293.828 eV | 0.65% | 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.