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) | 11.779 | 8.872 | 11.827 | 90.00 | 109.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.667 | 8.780 | 11.721 | 90.00 | 109.71 | 90.00 | -739.478 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 11.634 | 8.658 | 11.680 | 90.00 | 110.89 | 90.00 | -93280.767 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.788 | 8.876 | 11.846 | 90.00 | 109.96 | 90.00 | -736.688 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.636 | 7.615 | 11.700 | 90.00 | 105.70 | 90.00 | -739.965 eV | 4.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.430 | 8.583 | 11.267 | 90.00 | 115.58 | 90.00 | -93280.742 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.813 | 9.252 | 11.533 | 90.00 | 114.25 | 90.00 | -736.665 eV | 1.58% | 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.