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) | 11.088 | 23.605 | 6.095 | 90.00 | 91.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.809 | 22.904 | 5.900 | 90.00 | 90.32 | 90.00 | -1089.811 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 10.827 | 22.907 | 5.897 | 90.00 | 90.54 | 90.00 | -114846.434 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 11.042 | 23.576 | 6.002 | 90.00 | 91.52 | 90.00 | -1085.946 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.682 | 23.412 | 5.854 | 90.00 | 90.87 | 90.00 | -1089.837 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.813 | 22.826 | 5.907 | 90.00 | 90.79 | 90.00 | -114846.456 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.004 | 23.494 | 6.021 | 90.00 | 91.96 | 90.00 | -1085.973 eV | 0.43% | 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.