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) | 10.564 | 21.393 | 10.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.502 | 21.391 | 10.869 | 90.00 | 90.00 | 90.00 | -1715.939 eV | 0.12% | Download CIF |
| MACE-OFF | Pbca (61) | 10.448 | 20.735 | 10.932 | 90.00 | 90.00 | 90.00 | -219021.415 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 10.577 | 21.416 | 10.875 | 90.00 | 90.00 | 90.00 | -1706.697 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.380 | 21.439 | 10.951 | 90.00 | 90.00 | 90.00 | -1715.956 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.265 | 20.501 | 11.211 | 90.00 | 90.00 | 90.00 | -219021.535 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.597 | 21.410 | 10.905 | 90.00 | 90.00 | 90.00 | -1706.653 eV | 0.14% | 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.