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 | P21 (4) | 8.004 | 8.761 | 11.742 | 90.00 | 105.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.211 | 8.830 | 10.221 | 90.00 | 94.70 | 90.00 | -491.134 eV | 3.74% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.976 | 8.731 | 11.729 | 90.00 | 105.75 | 90.00 | -96149.834 kJ/mol | 0.14% | Download CIF |
| UMA | P21 (4) | 8.125 | 8.892 | 11.899 | 90.00 | 105.54 | 90.00 | -488.198 eV | 0.74% | Download CIF |
| GAFF+MACE | P21 (4) | 8.207 | 8.613 | 11.692 | 90.00 | 109.87 | 90.00 | -490.591 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.127 | 9.079 | 10.749 | 90.00 | 97.94 | 90.00 | -96149.685 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P21 (4) | 8.072 | 8.964 | 11.909 | 90.00 | 104.47 | 90.00 | -488.186 eV | 0.88% | 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.