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) | 12.050 | 6.895 | 14.411 | 90.00 | 120.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.128 | 6.856 | 15.036 | 90.00 | 122.90 | 90.00 | -715.652 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.155 | 6.794 | 15.850 | 90.00 | 128.92 | 90.00 | -130350.495 kJ/mol | 2.87% | Download CIF |
| UMA Best | P21/c (14) | 12.126 | 6.949 | 14.525 | 90.00 | 120.11 | 90.00 | -714.922 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.119 | 6.845 | 15.282 | 90.00 | 123.00 | 90.00 | -715.627 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.961 | 6.801 | 14.186 | 90.00 | 122.32 | 90.00 | -130350.162 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.030 | 6.903 | 14.791 | 90.00 | 120.39 | 90.00 | -714.725 eV | 0.51% | 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.