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) | 13.854 | 8.517 | 15.834 | 90.00 | 112.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.070 | 8.435 | 15.370 | 90.00 | 117.84 | 90.00 | -1152.735 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 13.718 | 8.468 | 15.575 | 90.00 | 112.94 | 90.00 | -132933.382 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 13.870 | 8.520 | 15.831 | 90.00 | 112.85 | 90.00 | -1148.466 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.067 | 8.445 | 15.356 | 90.00 | 117.86 | 90.00 | -1152.736 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.791 | 8.323 | 15.536 | 90.00 | 112.81 | 90.00 | -132933.455 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.392 | 8.802 | 15.687 | 90.00 | 110.78 | 90.00 | -1148.333 eV | 1.45% | 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.