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) | 10.612 | 33.247 | 16.523 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.800 | 33.328 | 16.555 | 90.00 | 90.00 | 90.00 | -4064.400 eV | 0.37% | Download CIF |
| MACE-OFF | Pbca (61) | 10.427 | 32.512 | 16.168 | 90.00 | 90.00 | 90.00 | -445078.511 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 10.618 | 33.258 | 16.533 | 90.00 | 90.00 | 90.00 | -4045.259 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.365 | 33.187 | 19.446 | 90.00 | 90.00 | 90.00 | -4064.047 eV | 4.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.119 | 32.944 | 19.212 | 90.00 | 90.00 | 90.00 | -445074.885 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.316 | 33.324 | 19.477 | 90.00 | 90.00 | 90.00 | -4042.112 eV | 5.05% | 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.