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) | 4.154 | 27.576 | 8.935 | 90.00 | 105.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.029 | 27.804 | 8.741 | 90.00 | 103.30 | 90.00 | -696.677 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 4.073 | 27.137 | 8.756 | 90.00 | 106.06 | 90.00 | -74758.630 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 4.155 | 27.596 | 8.940 | 90.00 | 105.23 | 90.00 | -694.922 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.978 | 28.012 | 8.759 | 90.00 | 102.94 | 90.00 | -696.640 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.084 | 27.387 | 8.782 | 90.00 | 108.79 | 90.00 | -74758.595 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.184 | 27.687 | 8.918 | 90.00 | 107.94 | 90.00 | -694.893 eV | 0.47% | 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.