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) | 11.552 | 22.165 | 20.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.925 | 21.790 | 20.730 | 90.00 | 90.00 | 90.00 | -3270.418 eV | 1.31% | Download CIF |
| MACE-OFF | Pbca (61) | 10.954 | 21.851 | 20.813 | 90.00 | 90.00 | 90.00 | -330771.337 kJ/mol | 1.16% | Download CIF |
| UMA Best | Pbca (61) | 11.435 | 22.153 | 21.015 | 90.00 | 90.00 | 90.00 | -3261.325 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.473 | 21.532 | 21.101 | 90.00 | 90.00 | 90.00 | -3271.244 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.029 | 21.620 | 20.593 | 90.00 | 90.00 | 90.00 | -330771.269 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.080 | 21.721 | 21.151 | 90.00 | 90.00 | 90.00 | -3261.398 eV | 1.22% | 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.