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) | 7.222 | 17.168 | 11.008 | 90.00 | 109.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.039 | 17.278 | 10.315 | 90.00 | 105.38 | 90.00 | -874.889 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 6.715 | 15.434 | 10.689 | 90.00 | 113.32 | 90.00 | -88154.820 kJ/mol | 3.69% | Download CIF |
| UMA Best | P21/c (14) | 7.072 | 16.878 | 10.796 | 90.00 | 108.15 | 90.00 | -870.527 eV | 1.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.205 | 16.938 | 10.266 | 90.00 | 106.11 | 90.00 | -874.986 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.073 | 16.179 | 10.644 | 90.00 | 111.00 | 90.00 | -89344.712 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.086 | 16.778 | 10.764 | 90.00 | 108.52 | 90.00 | -870.566 eV | 1.16% | 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.