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) | 9.948 | 15.161 | 25.805 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.158 | 15.154 | 25.150 | 90.00 | 90.00 | 90.00 | -2630.175 eV | 0.78% | Download CIF |
| MACE-OFF | Pbca (61) | 9.951 | 14.689 | 25.692 | 90.00 | 90.00 | 90.00 | -294745.156 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 9.949 | 15.161 | 25.806 | 90.00 | 90.00 | 90.00 | -2629.064 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.617 | 15.640 | 25.659 | 90.00 | 90.00 | 90.00 | -2630.557 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.755 | 14.801 | 25.606 | 90.00 | 90.00 | 90.00 | -294745.281 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.840 | 15.311 | 25.588 | 90.00 | 90.00 | 90.00 | -2628.689 eV | 0.49% | 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.