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) | 9.338 | 24.443 | 9.845 | 90.00 | 120.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.848 | 23.858 | 9.631 | 90.00 | 118.68 | 90.00 | -1298.125 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.058 | 24.043 | 9.652 | 90.00 | 120.24 | 90.00 | -157317.621 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.239 | 24.133 | 9.725 | 90.00 | 120.45 | 90.00 | -1292.170 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.060 | 23.729 | 9.585 | 90.00 | 119.61 | 90.00 | -1297.991 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.954 | 23.930 | 9.531 | 90.00 | 118.61 | 90.00 | -157317.596 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.141 | 24.155 | 9.715 | 90.00 | 119.90 | 90.00 | -1292.105 eV | 0.87% | 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.