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) | 17.157 | 3.859 | 25.448 | 90.00 | 131.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.021 | 3.815 | 25.002 | 90.00 | 133.87 | 90.00 | -876.796 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 17.035 | 3.762 | 25.328 | 90.00 | 132.16 | 90.00 | -105441.733 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 17.109 | 3.851 | 25.375 | 90.00 | 131.52 | 90.00 | -874.116 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.880 | 3.821 | 24.750 | 90.00 | 133.33 | 90.00 | -876.696 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.621 | 3.745 | 25.048 | 90.00 | 134.04 | 90.00 | -105441.659 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.861 | 3.830 | 25.355 | 90.00 | 134.10 | 90.00 | -873.946 eV | 1.10% | 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.