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) | 11.863 | 23.604 | 14.646 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.675 | 23.084 | 14.040 | 90.00 | 90.00 | 90.00 | -2696.536 eV | 1.32% | Download CIF |
| MACE-OFF | Pbca (61) | 11.621 | 23.166 | 14.540 | 90.00 | 90.00 | 90.00 | -271679.877 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pbca (61) | 11.819 | 23.571 | 14.651 | 90.00 | 90.00 | 90.00 | -2683.879 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.594 | 23.314 | 13.827 | 90.00 | 90.00 | 90.00 | -2696.488 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.513 | 23.181 | 14.080 | 90.00 | 90.00 | 90.00 | -271680.245 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.701 | 23.387 | 14.614 | 90.00 | 90.00 | 90.00 | -2683.642 eV | 0.42% | 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.