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) | 9.307 | 16.548 | 32.883 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.982 | 16.276 | 32.591 | 90.00 | 90.00 | 90.00 | -3485.953 eV | 1.00% | Download CIF |
| MACE-OFF | Pbca (61) | 9.294 | 16.473 | 31.360 | 90.00 | 90.00 | 90.00 | -365957.149 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 9.279 | 16.403 | 32.355 | 90.00 | 90.00 | 90.00 | -3468.798 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.905 | 16.418 | 32.741 | 90.00 | 90.00 | 90.00 | -3485.778 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.961 | 16.521 | 32.122 | 90.00 | 90.00 | 90.00 | -365956.972 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.989 | 16.502 | 33.062 | 90.00 | 90.00 | 90.00 | -3468.273 eV | 0.71% | 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.