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) | 8.214 | 24.863 | 15.812 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.989 | 24.865 | 15.651 | 90.00 | 90.00 | 90.00 | -2237.690 eV | 0.63% | Download CIF |
| MACE-OFF | Pbca (61) | 8.064 | 25.161 | 15.566 | 90.00 | 90.00 | 90.00 | -280891.020 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pbca (61) | 8.230 | 24.893 | 15.829 | 90.00 | 90.00 | 90.00 | -2231.720 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.924 | 25.432 | 15.369 | 90.00 | 90.00 | 90.00 | -2237.982 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.110 | 25.509 | 15.415 | 90.00 | 90.00 | 90.00 | -280890.769 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.237 | 25.626 | 15.539 | 90.00 | 90.00 | 90.00 | -2231.459 eV | 0.85% | 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.