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) | 6.480 | 14.840 | 26.790 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.142 | 14.684 | 25.914 | 90.00 | 90.00 | 90.00 | -1717.184 eV | 1.59% | Download CIF |
| MACE-OFF | Pbca (61) | 6.331 | 13.820 | 26.647 | 90.00 | 90.00 | 90.00 | -263303.594 kJ/mol | 1.62% | Download CIF |
| UMA | Pbca (61) | 6.602 | 14.835 | 26.954 | 90.00 | 90.00 | 90.00 | -1694.616 eV | 0.42% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.142 | 14.693 | 25.908 | 90.00 | 90.00 | 90.00 | -1717.183 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.328 | 14.792 | 26.535 | 90.00 | 90.00 | 90.00 | -263303.075 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 6.562 | 14.887 | 27.010 | 90.00 | 90.00 | 90.00 | -1694.765 eV | 0.40% | 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.