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) | 9.914 | 13.722 | 22.492 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.787 | 13.720 | 22.120 | 90.00 | 90.00 | 90.00 | -2038.428 eV | 0.49% | Download CIF |
| MACE-OFF | Pbca (61) | 9.682 | 13.685 | 21.982 | 90.00 | 90.00 | 90.00 | -215635.867 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 9.915 | 13.725 | 22.495 | 90.00 | 90.00 | 90.00 | -2036.064 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.803 | 13.723 | 22.269 | 90.00 | 90.00 | 90.00 | -2037.457 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.677 | 13.639 | 22.382 | 90.00 | 90.00 | 90.00 | -215635.352 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.837 | 13.679 | 22.779 | 90.00 | 90.00 | 90.00 | -2035.460 eV | 0.39% | 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.