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) | 34.443 | 7.545 | 16.894 | 90.00 | 112.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.167 | 7.267 | 16.876 | 90.00 | 112.20 | 90.00 | -2747.819 eV | 0.82% | Download CIF |
| MACE-OFF | C2/c (15) | 34.469 | 7.377 | 16.878 | 90.00 | 113.06 | 90.00 | -352525.638 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 34.449 | 7.545 | 16.897 | 90.00 | 112.75 | 90.00 | -2742.868 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.423 | 7.265 | 17.162 | 90.00 | 112.62 | 90.00 | -2748.128 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.516 | 7.242 | 17.222 | 90.00 | 114.03 | 90.00 | -352525.989 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.502 | 7.539 | 17.232 | 90.00 | 112.99 | 90.00 | -2742.808 eV | 0.82% | 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.