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) | 7.099 | 10.201 | 24.937 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.989 | 10.575 | 24.718 | 90.00 | 90.00 | 90.00 | -1229.008 eV | 3.36% | Download CIF |
| MACE-OFF | Pbca (61) | 7.004 | 9.947 | 24.838 | 90.00 | 90.00 | 90.00 | -155436.556 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pbca (61) | 7.082 | 10.186 | 24.819 | 90.00 | 90.00 | 90.00 | -1215.924 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.998 | 10.548 | 24.931 | 90.00 | 90.00 | 90.00 | -1228.981 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.556 | 10.274 | 26.344 | 90.00 | 90.00 | 90.00 | -155436.020 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.908 | 10.384 | 25.050 | 90.00 | 90.00 | 90.00 | -1215.632 eV | 0.82% | 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.