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) | 9.144 | 20.711 | 21.598 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.896 | 20.859 | 21.150 | 90.00 | 90.00 | 90.00 | -2731.359 eV | 0.92% | Download CIF |
| MACE-OFF | Pbca (61) | 8.915 | 20.701 | 21.251 | 90.00 | 90.00 | 90.00 | -324124.998 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 9.145 | 20.715 | 21.601 | 90.00 | 90.00 | 90.00 | -2721.027 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.827 | 21.123 | 20.559 | 90.00 | 90.00 | 90.00 | -2732.067 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.843 | 20.617 | 21.229 | 90.00 | 90.00 | 90.00 | -324124.919 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.253 | 20.766 | 21.471 | 90.00 | 90.00 | 90.00 | -2720.372 eV | 0.34% | 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.