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) | 12.734 | 9.977 | 5.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.581 | 10.051 | 5.392 | 90.00 | 90.00 | 90.00 | -457.822 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.286 | 9.777 | 5.278 | 90.00 | 90.00 | 90.00 | -81249.368 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pna21 (33) | 12.892 | 10.098 | 5.216 | 90.00 | 90.00 | 90.00 | -454.869 eV | 0.67% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.526 | 10.129 | 5.365 | 90.00 | 90.00 | 90.00 | -457.809 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.290 | 9.777 | 5.274 | 90.00 | 90.00 | 90.00 | -81249.368 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.032 | 10.165 | 5.116 | 90.00 | 90.00 | 90.00 | -454.778 eV | 0.77% | 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.