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 | Pbca (61) | 9.207 | 10.439 | 17.855 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.301 | 10.614 | 16.973 | 90.00 | 90.00 | 90.00 | -1187.116 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 8.788 | 10.364 | 17.948 | 90.00 | 90.00 | 90.00 | -164338.475 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pbca (61) | 9.259 | 10.407 | 17.835 | 90.00 | 90.00 | 90.00 | -1181.291 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.594 | 13.285 | 16.588 | 90.00 | 90.00 | 90.00 | -1186.995 eV | 8.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.858 | 13.058 | 16.875 | 90.00 | 90.00 | 90.00 | -164338.375 kJ/mol | 7.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.647 | 14.376 | 16.380 | 90.00 | 90.00 | 90.00 | -1176.673 eV | 10.49% | 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.