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) | 8.048 | 11.342 | 13.023 | 68.29 | 82.93 | 79.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.736 | 11.465 | 12.727 | 67.10 | 82.15 | 79.41 | -735.776 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 8.222 | 11.159 | 12.695 | 66.41 | 82.10 | 76.72 | -91125.921 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 8.055 | 11.366 | 13.037 | 68.30 | 82.93 | 79.34 | -731.006 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.195 | 11.143 | 12.599 | 64.90 | 81.33 | 79.52 | -735.444 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.290 | 11.050 | 12.784 | 65.27 | 88.15 | 77.42 | -91125.825 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.375 | 11.073 | 13.097 | 65.36 | 89.29 | 80.46 | -730.758 eV | 2.13% | 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.