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) | 8.013 | 13.312 | 13.652 | 105.98 | 106.14 | 107.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.837 | 13.146 | 13.853 | 107.69 | 105.18 | 106.65 | -832.184 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.894 | 13.228 | 13.477 | 106.01 | 105.33 | 107.06 | -111674.347 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 8.050 | 13.392 | 13.766 | 106.08 | 105.99 | 107.11 | -830.270 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.837 | 12.911 | 13.997 | 107.18 | 105.56 | 107.21 | -832.208 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.963 | 13.108 | 13.536 | 105.61 | 105.63 | 107.54 | -111674.313 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.098 | 13.187 | 13.936 | 105.56 | 106.33 | 107.61 | -830.210 eV | 0.78% | 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.