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) | 12.268 | 11.517 | 22.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.903 | 11.306 | 21.934 | 90.00 | 90.00 | 90.00 | -1833.112 eV | 1.65% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.144 | 11.223 | 22.376 | 90.00 | 90.00 | 90.00 | -382740.063 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pna21 (33) | 12.390 | 11.821 | 22.726 | 90.00 | 90.00 | 90.00 | -1823.416 eV | 0.70% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.827 | 11.370 | 22.137 | 90.00 | 90.00 | 90.00 | -1833.092 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.081 | 11.651 | 21.870 | 90.00 | 90.00 | 90.00 | -382740.334 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.348 | 11.823 | 22.865 | 90.00 | 90.00 | 90.00 | -1822.235 eV | 0.75% | 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.