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) | 8.742 | 11.937 | 16.233 | 90.00 | 97.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.780 | 11.627 | 15.883 | 90.00 | 99.14 | 90.00 | -1139.261 eV | 1.05% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.793 | 12.020 | 16.016 | 90.00 | 96.84 | 90.00 | -209700.246 kJ/mol | 0.47% | Download CIF |
| UMA | P21/c (14) | 8.827 | 12.200 | 16.374 | 90.00 | 97.03 | 90.00 | -1133.869 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.962 | 11.878 | 15.262 | 90.00 | 96.82 | 90.00 | -1139.892 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.997 | 12.314 | 15.954 | 90.00 | 94.44 | 90.00 | -209698.995 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.003 | 12.471 | 16.092 | 90.00 | 94.83 | 90.00 | -1132.979 eV | 1.61% | 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.