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) | 12.463 | 12.336 | 7.462 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.407 | 12.196 | 7.306 | 90.00 | 90.00 | 90.00 | -739.382 eV | 0.61% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.132 | 12.042 | 7.283 | 90.00 | 90.00 | 90.00 | -74863.262 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pna21 (33) | 12.475 | 12.355 | 7.463 | 90.00 | 90.00 | 90.00 | -736.906 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.310 | 12.249 | 7.233 | 90.00 | 90.00 | 90.00 | -739.350 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.190 | 12.178 | 7.016 | 90.00 | 90.00 | 90.00 | -74862.986 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.541 | 12.234 | 7.264 | 90.00 | 90.00 | 90.00 | -736.804 eV | 0.68% | 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.