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) | 7.168 | 35.147 | 12.049 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.883 | 34.545 | 12.282 | 90.00 | 90.00 | 90.00 | -1961.633 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 6.835 | 34.866 | 11.913 | 90.00 | 90.00 | 90.00 | -204439.236 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pbca (61) | 7.005 | 35.021 | 12.064 | 90.00 | 90.00 | 90.00 | -1957.912 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.980 | 35.034 | 11.984 | 90.00 | 90.00 | 90.00 | -1961.381 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.757 | 34.783 | 11.823 | 90.00 | 90.00 | 90.00 | -204439.216 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.956 | 35.004 | 12.007 | 90.00 | 90.00 | 90.00 | -1957.699 eV | 0.62% | 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.