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) | 8.201 | 33.453 | 12.199 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.979 | 33.159 | 12.079 | 90.00 | 90.00 | 90.00 | -2277.287 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 7.895 | 32.971 | 11.924 | 90.00 | 90.00 | 90.00 | -212943.673 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 8.144 | 33.361 | 12.134 | 90.00 | 90.00 | 90.00 | -2268.210 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.698 | 33.268 | 12.179 | 90.00 | 90.00 | 90.00 | -2277.596 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.797 | 32.757 | 11.738 | 90.00 | 90.00 | 90.00 | -212943.849 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.979 | 33.849 | 11.888 | 90.00 | 90.00 | 90.00 | -2267.879 eV | 1.07% | 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.