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) | 23.199 | 7.506 | 28.631 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 23.034 | 7.366 | 28.175 | 90.00 | 90.00 | 90.00 | -3334.874 eV | 0.70% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.954 | 7.306 | 28.491 | 90.00 | 90.00 | 90.00 | -374703.362 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pna21 (33) | 23.203 | 7.507 | 28.635 | 90.00 | 90.00 | 90.00 | -3319.359 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 23.131 | 7.311 | 28.190 | 90.00 | 90.00 | 90.00 | -3334.959 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 22.732 | 7.159 | 28.752 | 90.00 | 90.00 | 90.00 | -374703.644 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pna21 (33) | 23.276 | 7.335 | 29.170 | 90.00 | 90.00 | 90.00 | -3319.179 eV | 0.75% | 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.