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) | 13.021 | 15.052 | 27.847 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.606 | 14.836 | 27.873 | 90.00 | 90.00 | 90.00 | -3629.687 eV | 0.79% | Download CIF |
| MACE-OFF | Pbca (61) | 12.951 | 14.752 | 28.176 | 90.00 | 90.00 | 90.00 | -424671.851 kJ/mol | 0.62% | Download CIF |
| UMA | Pbca (61) | 13.211 | 15.307 | 28.713 | 90.00 | 90.00 | 90.00 | -3605.963 eV | 1.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.526 | 14.532 | 27.579 | 90.00 | 90.00 | 90.00 | -3633.075 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.975 | 14.739 | 27.487 | 90.00 | 90.00 | 90.00 | -424673.228 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 13.142 | 14.845 | 27.915 | 90.00 | 90.00 | 90.00 | -3607.212 eV | 0.42% | 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.