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) | 16.697 | 4.279 | 13.126 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.954 | 4.237 | 12.768 | 90.00 | 90.00 | 90.00 | -625.032 eV | 1.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.523 | 4.238 | 13.102 | 90.00 | 90.00 | 90.00 | -80404.826 kJ/mol | 0.36% | Download CIF |
| UMA Best | Pna21 (33) | 16.689 | 4.280 | 13.107 | 90.00 | 90.00 | 90.00 | -626.226 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.671 | 4.071 | 13.424 | 90.00 | 90.00 | 90.00 | -624.801 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.906 | 3.943 | 13.681 | 90.00 | 90.00 | 90.00 | -80404.763 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.996 | 4.142 | 13.396 | 90.00 | 90.00 | 90.00 | -626.170 eV | 1.17% | 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.