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) | 8.284 | 33.723 | 9.995 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.576 | 32.342 | 9.883 | 90.00 | 90.00 | 90.00 | -1842.083 eV | 1.46% | Download CIF |
| MACE-OFF | Pbca (61) | 8.090 | 33.566 | 9.954 | 90.00 | 90.00 | 90.00 | -228420.356 kJ/mol | 0.54% | Download CIF |
| UMA Best | Pbca (61) | 8.286 | 33.731 | 9.997 | 90.00 | 90.00 | 90.00 | -1831.768 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.325 | 32.372 | 10.099 | 90.00 | 90.00 | 90.00 | -1842.171 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.956 | 33.375 | 10.168 | 90.00 | 90.00 | 90.00 | -228420.358 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.921 | 33.911 | 10.499 | 90.00 | 90.00 | 90.00 | -1831.479 eV | 1.67% | 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.