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) | 6.814 | 18.168 | 25.777 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.116 | 18.156 | 25.126 | 90.00 | 90.00 | 90.00 | -2147.094 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 6.619 | 17.999 | 25.457 | 90.00 | 90.00 | 90.00 | -240032.210 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 6.815 | 18.173 | 25.783 | 90.00 | 90.00 | 90.00 | -2143.499 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.129 | 18.017 | 24.986 | 90.00 | 90.00 | 90.00 | -2147.186 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.660 | 17.947 | 25.461 | 90.00 | 90.00 | 90.00 | -240032.264 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.906 | 17.849 | 26.007 | 90.00 | 90.00 | 90.00 | -2143.436 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.