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 | Pna21 (33) | 15.371 | 14.014 | 6.156 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 15.392 | 14.119 | 6.036 | 90.00 | 90.00 | 90.00 | -896.360 eV | 0.48% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.338 | 13.240 | 6.005 | 90.00 | 90.00 | 90.00 | -81264.430 kJ/mol | 1.37% | Download CIF |
| UMA | Pna21 (33) | 15.343 | 13.558 | 6.087 | 90.00 | 90.00 | 90.00 | -892.811 eV | 0.76% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.348 | 14.220 | 5.904 | 90.00 | 90.00 | 90.00 | -896.170 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.277 | 13.258 | 5.850 | 90.00 | 90.00 | 90.00 | -81264.489 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.321 | 13.768 | 5.960 | 90.00 | 90.00 | 90.00 | -892.763 eV | 0.88% | 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.