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) | 7.568 | 23.210 | 11.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.453 | 23.082 | 11.238 | 90.00 | 90.00 | 90.00 | -1300.232 eV | 0.54% | Download CIF |
| MACE-OFF | Pbca (61) | 7.277 | 23.021 | 11.123 | 90.00 | 90.00 | 90.00 | -145484.651 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pbca (61) | 7.568 | 23.222 | 11.374 | 90.00 | 90.00 | 90.00 | -1294.378 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.370 | 23.127 | 11.260 | 90.00 | 90.00 | 90.00 | -1300.228 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.253 | 23.064 | 11.129 | 90.00 | 90.00 | 90.00 | -145484.652 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.571 | 23.319 | 11.142 | 90.00 | 90.00 | 90.00 | -1294.349 eV | 0.42% | 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.