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) | 8.801 | 11.260 | 13.080 | 90.00 | 102.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.673 | 10.968 | 12.650 | 90.00 | 100.90 | 90.00 | -861.206 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.784 | 11.077 | 12.742 | 90.00 | 103.18 | 90.00 | -101362.667 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.814 | 11.276 | 13.078 | 90.00 | 102.09 | 90.00 | -857.145 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.741 | 10.790 | 12.712 | 90.00 | 100.18 | 90.00 | -861.183 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.783 | 10.944 | 12.767 | 90.00 | 103.11 | 90.00 | -101362.724 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.965 | 10.836 | 13.246 | 90.00 | 100.56 | 90.00 | -857.107 eV | 1.31% | 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.