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) | 11.957 | 23.097 | 16.822 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.844 | 22.584 | 16.560 | 90.00 | 90.00 | 90.00 | -2838.478 eV | 0.79% | Download CIF |
| MACE-OFF | Pbca (61) | 11.864 | 22.881 | 16.638 | 90.00 | 90.00 | 90.00 | -552193.859 kJ/mol | 0.47% | Download CIF |
| UMA Best | Pbca (61) | 12.045 | 23.119 | 16.849 | 90.00 | 90.00 | 90.00 | -2823.923 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.921 | 22.534 | 16.545 | 90.00 | 90.00 | 90.00 | -2838.479 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.356 | 24.114 | 16.823 | 90.00 | 90.00 | 90.00 | -552192.472 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.685 | 24.272 | 16.807 | 90.00 | 90.00 | 90.00 | -2821.535 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.