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/c (14) | 5.871 | 7.176 | 26.488 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.866 | 7.177 | 26.343 | 90.00 | 99.02 | 90.00 | -767.887 eV | 0.12% | Download CIF |
| MACE-OFF | P21/c (14) | 5.742 | 6.801 | 26.377 | 90.00 | 98.05 | 90.00 | -87072.891 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 5.855 | 7.156 | 26.454 | 90.00 | 99.13 | 90.00 | -766.629 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.872 | 7.156 | 26.064 | 90.00 | 98.63 | 90.00 | -767.887 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.761 | 6.785 | 26.154 | 90.00 | 97.85 | 90.00 | -87072.870 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.860 | 7.093 | 26.219 | 90.00 | 98.53 | 90.00 | -766.592 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.