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 | Pbca (61) | 7.450 | 23.252 | 11.926 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.321 | 23.189 | 11.727 | 90.00 | 90.00 | 90.00 | -1408.260 eV | 0.61% | Download CIF |
| MACE-OFF | Pbca (61) | 7.022 | 23.153 | 11.853 | 90.00 | 90.00 | 90.00 | -165587.348 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 7.450 | 23.260 | 11.928 | 90.00 | 90.00 | 90.00 | -1404.817 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.405 | 23.138 | 11.550 | 90.00 | 90.00 | 90.00 | -1407.805 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.238 | 23.102 | 11.663 | 90.00 | 90.00 | 90.00 | -165586.953 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.542 | 23.146 | 11.753 | 90.00 | 90.00 | 90.00 | -1404.666 eV | 0.52% | 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.