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) | 7.056 | 23.982 | 10.451 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.067 | 23.607 | 10.430 | 90.00 | 90.00 | 90.00 | -1155.979 eV | 0.32% | Download CIF |
| MACE-OFF | Pbca (61) | 6.894 | 23.766 | 10.376 | 90.00 | 90.00 | 90.00 | -195732.798 kJ/mol | 0.65% | Download CIF |
| UMA | Pbca (61) | 7.125 | 24.146 | 10.528 | 90.00 | 90.00 | 90.00 | -1146.391 eV | 0.40% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.088 | 23.489 | 10.461 | 90.00 | 90.00 | 90.00 | -1155.987 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.840 | 23.775 | 10.420 | 90.00 | 90.00 | 90.00 | -195732.671 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.934 | 24.260 | 10.926 | 90.00 | 90.00 | 90.00 | -1145.682 eV | 1.24% | 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.