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) | 4.741 | 17.223 | 22.721 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.747 | 17.157 | 22.717 | 90.00 | 90.55 | 90.00 | -1276.211 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 4.728 | 17.099 | 21.994 | 90.00 | 92.78 | 90.00 | -131134.801 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 4.744 | 17.233 | 22.736 | 90.00 | 91.32 | 90.00 | -1273.062 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.741 | 16.866 | 23.286 | 90.00 | 90.89 | 90.00 | -1276.274 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.791 | 16.985 | 21.728 | 90.00 | 92.54 | 90.00 | -131134.830 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.876 | 17.190 | 22.633 | 90.00 | 91.28 | 90.00 | -1272.906 eV | 0.58% | 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.