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) | 11.071 | 13.966 | 15.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.041 | 13.223 | 15.836 | 90.00 | 90.00 | 90.00 | -1491.477 eV | 0.97% | Download CIF |
| MACE-OFF Best | Pbca (61) | 11.067 | 13.951 | 15.870 | 90.00 | 90.00 | 90.00 | -277012.170 kJ/mol | 0.03% | Download CIF |
| UMA | Pbca (61) | 11.215 | 13.974 | 15.879 | 90.00 | 90.00 | 90.00 | -1480.681 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.143 | 13.112 | 15.754 | 90.00 | 90.00 | 90.00 | -1491.502 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.097 | 13.867 | 15.487 | 90.00 | 90.00 | 90.00 | -277011.974 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.139 | 14.213 | 15.924 | 90.00 | 90.00 | 90.00 | -1480.322 eV | 0.45% | 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.