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) | 10.827 | 12.828 | 10.889 | 90.00 | 118.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.585 | 12.657 | 10.819 | 90.00 | 118.44 | 90.00 | -940.008 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 10.689 | 12.690 | 10.854 | 90.00 | 117.97 | 90.00 | -130039.992 kJ/mol | 0.50% | Download CIF |
| UMA | P21 (4) | 10.722 | 12.896 | 10.972 | 90.00 | 118.40 | 90.00 | -935.615 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 10.584 | 12.655 | 10.815 | 90.00 | 118.51 | 90.00 | -940.011 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.558 | 12.674 | 10.916 | 90.00 | 118.19 | 90.00 | -130040.107 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA Best | P21 (4) | 10.820 | 12.843 | 10.909 | 90.00 | 118.62 | 90.00 | -935.600 eV | 0.07% | 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.