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) | 8.651 | 10.777 | 11.895 | 90.00 | 106.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.059 | 10.866 | 11.364 | 90.00 | 96.73 | 90.00 | -706.993 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.493 | 10.804 | 11.726 | 90.00 | 106.76 | 90.00 | -123443.874 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.739 | 10.802 | 12.025 | 90.00 | 106.03 | 90.00 | -700.341 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.055 | 10.892 | 11.354 | 90.00 | 96.47 | 90.00 | -706.995 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.449 | 10.832 | 11.832 | 90.00 | 108.56 | 90.00 | -123443.834 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.698 | 11.145 | 11.762 | 90.00 | 107.44 | 90.00 | -699.508 eV | 0.97% | 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.