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) | 15.836 | 8.236 | 15.447 | 90.00 | 92.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.641 | 8.238 | 15.230 | 90.00 | 92.00 | 90.00 | -1370.840 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 15.645 | 7.958 | 15.099 | 90.00 | 93.89 | 90.00 | -162918.567 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 15.841 | 8.239 | 15.450 | 90.00 | 92.56 | 90.00 | -1367.370 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.638 | 8.250 | 15.114 | 90.00 | 92.50 | 90.00 | -1370.837 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.855 | 7.826 | 15.096 | 90.00 | 92.28 | 90.00 | -162918.535 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.131 | 8.123 | 15.433 | 90.00 | 91.12 | 90.00 | -1367.215 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.