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) | 6.999 | 12.277 | 17.340 | 93.43 | 91.45 | 106.06 | - | - | Download CIF |
| MACE | P-1 (2) | 6.935 | 11.852 | 16.786 | 84.19 | 89.59 | 73.49 | -933.243 eV | 5.31% | Download CIF |
| MACE-OFF | P-1 (2) | 6.746 | 12.053 | 17.012 | 93.35 | 91.76 | 105.87 | -102103.945 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 6.876 | 12.246 | 17.350 | 93.57 | 91.81 | 105.59 | -928.414 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.990 | 11.879 | 16.663 | 83.75 | 89.38 | 73.91 | -933.217 eV | 5.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.778 | 12.050 | 16.936 | 92.78 | 91.01 | 105.97 | -102103.892 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.956 | 12.228 | 17.154 | 93.03 | 91.03 | 106.34 | -928.403 eV | 0.45% | 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.