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) | 7.874 | 8.179 | 13.340 | 90.00 | 119.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.330 | 7.899 | 12.807 | 90.00 | 117.96 | 90.00 | -449.166 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.737 | 7.927 | 13.245 | 90.00 | 118.74 | 90.00 | -68139.753 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 7.883 | 8.186 | 13.352 | 90.00 | 119.23 | 90.00 | -448.749 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.679 | 7.091 | 13.396 | 90.00 | 119.65 | 90.00 | -448.922 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.101 | 6.909 | 14.036 | 90.00 | 118.25 | 90.00 | -68139.681 kJ/mol | 4.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.305 | 7.367 | 14.131 | 90.00 | 118.89 | 90.00 | -448.430 eV | 3.59% | 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.