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) | 11.232 | 12.019 | 10.030 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.259 | 12.122 | 10.118 | 90.00 | 90.00 | 90.00 | -869.849 eV | 0.33% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 11.180 | 11.974 | 10.014 | 90.00 | 90.00 | 90.00 | -154542.630 kJ/mol | 0.17% | Download CIF |
| UMA | Pna21 (33) | 11.383 | 12.176 | 10.174 | 90.00 | 90.00 | 90.00 | -873.679 eV | 0.68% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.743 | 12.179 | 9.346 | 90.00 | 90.00 | 90.00 | -870.139 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.775 | 12.042 | 10.127 | 90.00 | 90.00 | 90.00 | -154542.362 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.366 | 12.174 | 10.281 | 90.00 | 90.00 | 90.00 | -873.401 eV | 0.83% | 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.