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) | 6.884 | 21.976 | 11.088 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.876 | 21.683 | 11.048 | 90.00 | 90.00 | 90.00 | -1152.264 eV | 0.30% | Download CIF |
| MACE-OFF | Pbca (61) | 6.694 | 21.921 | 10.910 | 90.00 | 90.00 | 90.00 | -144170.310 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pbca (61) | 6.885 | 21.984 | 11.091 | 90.00 | 90.00 | 90.00 | -1147.650 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.876 | 21.959 | 10.933 | 90.00 | 90.00 | 90.00 | -1152.177 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.826 | 21.725 | 10.715 | 90.00 | 90.00 | 90.00 | -144169.929 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.359 | 21.840 | 10.875 | 90.00 | 90.00 | 90.00 | -1147.273 eV | 1.57% | 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.