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) | 7.013 | 24.482 | 17.657 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.924 | 23.893 | 17.528 | 90.00 | 90.00 | 90.00 | -1903.854 eV | 0.73% | Download CIF |
| MACE-OFF | Pbca (61) | 7.056 | 24.297 | 16.698 | 90.00 | 90.00 | 90.00 | -272701.981 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 7.014 | 24.488 | 17.657 | 90.00 | 90.00 | 90.00 | -1890.086 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.850 | 23.886 | 17.392 | 90.00 | 90.00 | 90.00 | -1903.785 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.047 | 24.609 | 16.580 | 90.00 | 90.00 | 90.00 | -272701.899 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.096 | 24.829 | 17.169 | 90.00 | 90.00 | 90.00 | -1890.001 eV | 0.90% | 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.