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 | C2/c (15) | 23.749 | 8.029 | 11.151 | 90.00 | 104.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.580 | 7.813 | 10.884 | 90.00 | 104.48 | 90.00 | -1302.441 eV | 1.70% | Download CIF |
| MACE-OFF | C2/c (15) | 23.459 | 8.084 | 10.350 | 90.00 | 107.59 | 90.00 | -208879.402 kJ/mol | 1.77% | Download CIF |
| UMA Best | C2/c (15) | 23.774 | 8.039 | 11.163 | 90.00 | 104.83 | 90.00 | -1295.014 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.434 | 7.813 | 10.918 | 90.00 | 104.12 | 90.00 | -1302.440 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.422 | 8.070 | 10.356 | 90.00 | 107.30 | 90.00 | -208879.397 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.355 | 8.051 | 11.163 | 90.00 | 105.64 | 90.00 | -1294.863 eV | 0.57% | 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.