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) | 18.480 | 5.428 | 10.995 | 90.00 | 103.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.950 | 5.483 | 11.088 | 90.00 | 101.70 | 90.00 | -665.699 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 18.785 | 5.122 | 11.305 | 90.00 | 105.03 | 90.00 | -120687.766 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 18.598 | 5.526 | 11.057 | 90.00 | 102.94 | 90.00 | -663.693 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.629 | 5.394 | 11.339 | 90.00 | 100.41 | 90.00 | -665.798 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.724 | 5.144 | 11.194 | 90.00 | 104.74 | 90.00 | -120687.704 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.599 | 5.455 | 11.254 | 90.00 | 102.15 | 90.00 | -663.558 eV | 0.69% | 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.