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) | 7.484 | 15.450 | 7.947 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.281 | 15.109 | 7.708 | 90.00 | 90.00 | 90.00 | -595.799 eV | 1.32% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.314 | 14.801 | 7.950 | 90.00 | 90.00 | 90.00 | -76677.501 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pna21 (33) | 7.462 | 15.380 | 7.899 | 90.00 | 90.00 | 90.00 | -593.677 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.195 | 15.143 | 7.739 | 90.00 | 90.00 | 90.00 | -595.794 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.285 | 14.848 | 7.919 | 90.00 | 90.00 | 90.00 | -76677.492 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.319 | 15.357 | 7.894 | 90.00 | 90.00 | 90.00 | -593.648 eV | 0.58% | 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.