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 | P-1 (2) | 7.032 | 10.679 | 11.734 | 70.90 | 80.04 | 71.90 | - | - | Download CIF |
| MACE | P-1 (2) | 6.949 | 10.111 | 11.547 | 76.09 | 82.12 | 76.81 | -553.965 eV | 2.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.029 | 10.612 | 11.590 | 69.68 | 79.08 | 71.40 | -64174.856 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.074 | 10.758 | 11.782 | 70.89 | 80.05 | 72.10 | -551.038 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.322 | 9.664 | 11.258 | 78.14 | 82.89 | 80.34 | -554.082 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.088 | 10.541 | 11.599 | 68.01 | 79.78 | 71.58 | -64174.860 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.195 | 10.742 | 11.806 | 68.75 | 81.13 | 73.07 | -551.021 eV | 1.00% | 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.