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) | 12.779 | 13.179 | 14.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.481 | 14.961 | 12.961 | 90.00 | 90.00 | 90.00 | -1670.211 eV | 4.83% | Download CIF |
| MACE-OFF | Pbca (61) | 12.710 | 12.969 | 14.348 | 90.00 | 90.00 | 90.00 | -182720.072 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pbca (61) | 12.794 | 13.195 | 14.924 | 90.00 | 90.00 | 90.00 | -1673.939 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.621 | 14.203 | 13.672 | 90.00 | 90.00 | 90.00 | -1669.933 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.758 | 13.933 | 13.794 | 90.00 | 90.00 | 90.00 | -182719.619 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.922 | 14.222 | 13.939 | 90.00 | 90.00 | 90.00 | -1673.624 eV | 2.60% | 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.