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) | 4.827 | 26.240 | 11.882 | 90.00 | 105.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.745 | 26.179 | 11.686 | 90.00 | 106.79 | 90.00 | -985.855 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 4.679 | 25.159 | 11.802 | 90.00 | 107.11 | 90.00 | -95465.669 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 4.829 | 26.250 | 11.892 | 90.00 | 105.99 | 90.00 | -982.470 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.847 | 25.820 | 11.613 | 90.00 | 106.98 | 90.00 | -985.714 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.770 | 25.023 | 11.691 | 90.00 | 106.83 | 90.00 | -95465.626 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.879 | 25.763 | 11.739 | 90.00 | 106.60 | 90.00 | -982.430 eV | 0.74% | 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.