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) | 10.909 | 11.084 | 14.888 | 90.00 | 105.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.768 | 10.792 | 15.460 | 90.00 | 111.76 | 90.00 | -1109.718 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.849 | 10.960 | 14.847 | 90.00 | 105.20 | 90.00 | -130502.781 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 10.927 | 11.098 | 14.923 | 90.00 | 105.30 | 90.00 | -1106.631 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.581 | 10.810 | 15.700 | 90.00 | 112.35 | 90.00 | -1109.657 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.464 | 10.742 | 15.226 | 90.00 | 103.72 | 90.00 | -130502.892 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.754 | 10.987 | 15.216 | 90.00 | 107.45 | 90.00 | -1106.325 eV | 0.94% | 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.