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) | 7.137 | 16.353 | 30.754 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.161 | 16.204 | 30.207 | 90.00 | 90.00 | 90.00 | -2463.593 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 6.927 | 16.234 | 30.564 | 90.00 | 90.00 | 90.00 | -228674.681 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbca (61) | 7.108 | 16.332 | 30.736 | 90.00 | 90.00 | 90.00 | -2453.927 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.236 | 16.257 | 29.641 | 90.00 | 90.00 | 90.00 | -2460.932 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.028 | 16.187 | 29.820 | 90.00 | 90.00 | 90.00 | -228674.622 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.223 | 16.406 | 30.068 | 90.00 | 90.00 | 90.00 | -2453.518 eV | 0.63% | 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.