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) | 7.187 | 19.995 | 15.900 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.856 | 20.130 | 15.432 | 90.00 | 90.00 | 90.00 | -1612.502 eV | 1.37% | Download CIF |
| MACE-OFF | Pbca (61) | 7.118 | 19.424 | 15.710 | 90.00 | 90.00 | 90.00 | -174771.377 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 7.188 | 19.996 | 15.902 | 90.00 | 90.00 | 90.00 | -1606.358 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.033 | 19.764 | 15.249 | 90.00 | 90.00 | 90.00 | -1612.279 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.689 | 18.841 | 15.231 | 90.00 | 90.00 | 90.00 | -174770.998 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.147 | 19.923 | 15.925 | 90.00 | 90.00 | 90.00 | -1606.215 eV | 0.18% | 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.