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) | 12.635 | 14.492 | 19.962 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.637 | 14.492 | 19.955 | 90.00 | 90.00 | 90.00 | -2408.390 eV | 0.01% | Download CIF |
| MACE-OFF | Pbca (61) | 12.430 | 14.215 | 19.599 | 90.00 | 90.00 | 90.00 | -230023.449 kJ/mol | 0.89% | Download CIF |
| UMA | Pbca (61) | 12.638 | 14.494 | 19.966 | 90.00 | 90.00 | 90.00 | -2405.107 eV | 0.01% | Download CIF |
| GAFF+MACE Best | Pbca (61) | 12.635 | 14.492 | 19.962 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.193 | 14.719 | 19.340 | 90.00 | 90.00 | 90.00 | -230023.080 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.243 | 14.948 | 19.597 | 90.00 | 90.00 | 90.00 | -2404.891 eV | 1.35% | 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.