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) | 7.573 | 22.171 | 18.599 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.475 | 22.113 | 18.267 | 90.00 | 90.00 | 90.00 | -2096.574 eV | 0.56% | Download CIF |
| MACE-OFF | Pbca (61) | 7.372 | 22.185 | 18.227 | 90.00 | 90.00 | 90.00 | -216456.764 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 7.575 | 22.177 | 18.604 | 90.00 | 90.00 | 90.00 | -2087.676 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.174 | 22.813 | 18.369 | 90.00 | 90.00 | 90.00 | -2096.362 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.214 | 22.596 | 18.236 | 90.00 | 90.00 | 90.00 | -216456.533 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.372 | 22.584 | 18.604 | 90.00 | 90.00 | 90.00 | -2087.310 eV | 0.76% | 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.