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) | 7.776 | 18.802 | 11.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.776 | 18.802 | 11.320 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 7.224 | 18.556 | 11.133 | 90.00 | 90.00 | 90.00 | -143949.199 kJ/mol | 1.68% | Download CIF |
| UMA | Pbca (61) | 7.777 | 18.807 | 11.324 | 90.00 | 90.00 | 90.00 | -1053.289 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.509 | 18.629 | 11.322 | 90.00 | 90.00 | 90.00 | -1054.897 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.388 | 18.706 | 10.698 | 90.00 | 90.00 | 90.00 | -143948.009 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.815 | 18.731 | 11.280 | 90.00 | 90.00 | 90.00 | -1051.328 eV | 0.21% | 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.