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) | 7.366 | 13.824 | 11.731 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.213 | 13.965 | 11.694 | 90.00 | 90.00 | 90.00 | -782.998 eV | 0.57% | Download CIF |
| MACE-OFF | Pbca (61) | 6.990 | 13.760 | 11.445 | 90.00 | 90.00 | 90.00 | -70954.418 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pbca (61) | 7.355 | 13.888 | 11.730 | 90.00 | 90.00 | 90.00 | -778.822 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.329 | 14.134 | 11.468 | 90.00 | 90.00 | 90.00 | -782.933 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.401 | 13.894 | 10.848 | 90.00 | 90.00 | 90.00 | -70954.242 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.691 | 13.945 | 10.924 | 90.00 | 90.00 | 90.00 | -778.706 eV | 2.03% | 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.