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) | 7.230 | 17.846 | 12.238 | 90.00 | 109.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.140 | 17.082 | 11.880 | 90.00 | 109.59 | 90.00 | -1030.179 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.965 | 17.653 | 11.681 | 90.00 | 108.41 | 90.00 | -106519.085 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 7.148 | 17.817 | 12.087 | 90.00 | 108.88 | 90.00 | -1025.733 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.110 | 17.071 | 11.894 | 90.00 | 109.84 | 90.00 | -1030.175 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.838 | 17.769 | 11.917 | 90.00 | 112.14 | 90.00 | -106519.198 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.053 | 18.013 | 12.468 | 90.00 | 112.91 | 90.00 | -1025.655 eV | 1.19% | 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.