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) | 10.379 | 26.120 | 18.473 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.490 | 26.049 | 18.616 | 90.00 | 90.00 | 90.00 | -3497.274 eV | 0.35% | Download CIF |
| MACE-OFF | Pbca (61) | 10.471 | 25.437 | 17.669 | 90.00 | 90.00 | 90.00 | -340624.061 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pbca (61) | 10.397 | 25.930 | 18.379 | 90.00 | 90.00 | 90.00 | -3481.432 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.264 | 24.530 | 18.667 | 90.00 | 90.00 | 90.00 | -3495.074 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.113 | 24.073 | 18.322 | 90.00 | 90.00 | 90.00 | -340621.759 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.093 | 24.568 | 18.571 | 90.00 | 90.00 | 90.00 | -3479.572 eV | 2.22% | 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.