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) | 10.021 | 11.009 | 20.317 | 89.99 | 85.47 | 75.59 | - | - | Download CIF |
| MACE | P-1 (2) | 9.718 | 10.683 | 20.148 | 92.64 | 93.43 | 106.59 | -1380.612 eV | 4.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.834 | 10.715 | 19.637 | 92.36 | 92.12 | 105.41 | -161620.862 kJ/mol | 4.91% | Download CIF |
| UMA Best | P-1 (2) | 10.025 | 10.958 | 20.178 | 90.42 | 94.27 | 104.58 | -1375.797 eV | 3.74% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.733 | 10.672 | 19.785 | 94.32 | 96.01 | 104.64 | -1380.687 eV | 5.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.736 | 10.779 | 19.620 | 93.32 | 94.98 | 103.16 | -161620.682 kJ/mol | 5.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.873 | 10.917 | 19.983 | 92.85 | 96.25 | 102.96 | -1375.666 eV | 4.46% | 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.