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 | P-1 (2) | 5.758 | 9.845 | 12.996 | 79.22 | 79.01 | 83.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.682 | 9.796 | 12.847 | 77.97 | 78.14 | 82.78 | -505.847 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 5.713 | 9.808 | 12.650 | 79.00 | 80.04 | 82.96 | -59030.751 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 5.765 | 9.849 | 13.003 | 79.24 | 79.08 | 83.81 | -504.209 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.710 | 9.855 | 12.727 | 77.47 | 78.26 | 82.09 | -505.850 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.751 | 9.803 | 12.704 | 79.57 | 80.20 | 83.41 | -59030.726 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.848 | 9.836 | 13.056 | 79.43 | 79.17 | 83.92 | -504.174 eV | 0.40% | 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.