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) | 14.864 | 5.385 | 11.630 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.430 | 5.153 | 11.018 | 90.00 | 90.00 | 90.00 | -593.066 eV | 3.35% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.730 | 5.317 | 11.531 | 90.00 | 90.00 | 90.00 | -113698.556 kJ/mol | 0.50% | Download CIF |
| UMA | Pna21 (33) | 15.032 | 5.446 | 11.785 | 90.00 | 90.00 | 90.00 | -594.204 eV | 0.60% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.426 | 5.153 | 11.017 | 90.00 | 90.00 | 90.00 | -593.066 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 14.655 | 5.346 | 11.574 | 90.00 | 90.00 | 90.00 | -113698.551 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.974 | 5.457 | 11.897 | 90.00 | 90.00 | 90.00 | -594.188 eV | 0.73% | 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.