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) | 11.902 | 7.411 | 13.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.030 | 7.274 | 13.160 | 90.00 | 90.00 | 90.00 | -790.481 eV | 0.62% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.842 | 7.281 | 13.025 | 90.00 | 90.00 | 90.00 | -79163.945 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pna21 (33) | 11.905 | 7.413 | 13.265 | 90.00 | 90.00 | 90.00 | -787.612 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.173 | 7.204 | 13.012 | 90.00 | 90.00 | 90.00 | -790.484 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.873 | 7.299 | 12.793 | 90.00 | 90.00 | 90.00 | -79163.927 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.923 | 7.357 | 13.072 | 90.00 | 90.00 | 90.00 | -787.607 eV | 0.39% | 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.