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 | Pnma (62) | 8.805 | 14.494 | 5.221 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 8.819 | 14.114 | 5.158 | 90.00 | 90.00 | 90.00 | -459.082 eV | 0.67% | Download CIF |
| MACE-OFF | Pnma (62) | 8.750 | 14.318 | 5.194 | 90.00 | 90.00 | 90.00 | -78079.338 kJ/mol | 0.39% | Download CIF |
| UMA | Pnma (62) | 8.946 | 14.584 | 5.302 | 90.00 | 90.00 | 90.00 | -457.651 eV | 0.63% | Download CIF |
| GAFF+MACE | Pnma (62) | 8.854 | 14.101 | 5.144 | 90.00 | 90.00 | 90.00 | -459.078 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF Best | Pnma (62) | 8.794 | 14.351 | 5.157 | 90.00 | 90.00 | 90.00 | -78079.323 kJ/mol | 0.39% | Download CIF |
| GAFF+UMA | Pnma (62) | 9.015 | 14.605 | 5.267 | 90.00 | 90.00 | 90.00 | -457.640 eV | 0.67% | 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.