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) | 14.549 | 8.573 | 17.698 | 90.00 | 106.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.373 | 7.827 | 18.106 | 90.00 | 103.12 | 90.00 | -1356.090 eV | 2.38% | Download CIF |
| MACE-OFF | P21/c (14) | 14.333 | 8.290 | 17.182 | 90.00 | 108.98 | 90.00 | -140509.660 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 14.554 | 8.576 | 17.704 | 90.00 | 106.82 | 90.00 | -1352.576 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.379 | 7.826 | 18.099 | 90.00 | 102.96 | 90.00 | -1356.088 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.113 | 8.190 | 17.354 | 90.00 | 108.99 | 90.00 | -140509.673 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.254 | 8.393 | 17.749 | 90.00 | 106.18 | 90.00 | -1352.563 eV | 0.79% | 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.