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 | Pbca (61) | 8.649 | 9.668 | 23.468 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.753 | 9.830 | 23.610 | 90.00 | 90.00 | 90.00 | -1287.332 eV | 0.58% | Download CIF |
| MACE-OFF | Pbca (61) | 8.303 | 21.991 | 9.967 | 90.00 | 90.00 | 90.00 | -164021.281 kJ/mol | 31.50% | Download CIF |
| UMA Best | Pbca (61) | 8.647 | 9.667 | 23.460 | 90.00 | 90.00 | 90.00 | -1285.078 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.862 | 9.972 | 23.106 | 90.00 | 90.00 | 90.00 | -1287.350 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.055 | 9.717 | 23.846 | 90.00 | 90.00 | 90.00 | -165412.846 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.600 | 9.657 | 23.364 | 90.00 | 90.00 | 90.00 | -1285.008 eV | 0.19% | 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.