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) | 8.095 | 14.178 | 27.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.889 | 12.932 | 27.002 | 90.00 | 90.00 | 90.00 | -2057.900 eV | 2.10% | Download CIF |
| MACE-OFF | Pbca (61) | 7.936 | 13.963 | 27.130 | 90.00 | 90.00 | 90.00 | -258066.659 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbca (61) | 8.205 | 14.234 | 27.757 | 90.00 | 90.00 | 90.00 | -2041.176 eV | 0.54% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.847 | 12.705 | 27.881 | 90.00 | 90.00 | 90.00 | -2057.445 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.948 | 13.591 | 28.249 | 90.00 | 90.00 | 90.00 | -258066.280 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.203 | 13.913 | 29.143 | 90.00 | 90.00 | 90.00 | -2040.894 eV | 1.62% | 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.