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) | 9.029 | 12.077 | 30.866 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.029 | 12.077 | 30.866 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 8.678 | 11.967 | 30.630 | 90.00 | 90.00 | 90.00 | -216409.899 kJ/mol | 0.93% | Download CIF |
| UMA | Pbca (61) | 9.029 | 12.078 | 30.876 | 90.00 | 90.00 | 90.00 | -2276.714 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.029 | 12.077 | 30.866 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.801 | 12.533 | 29.436 | 90.00 | 90.00 | 90.00 | -216409.108 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.035 | 12.454 | 29.865 | 90.00 | 90.00 | 90.00 | -2276.000 eV | 1.07% | 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.