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) | 9.696 | 14.231 | 14.463 | 61.90 | 80.40 | 81.80 | - | - | Download CIF |
| MACE | P-1 (2) | 8.914 | 14.217 | 14.508 | 61.09 | 79.82 | 88.98 | -1108.780 eV | 2.21% | Download CIF |
| MACE-OFF | P-1 (2) | 9.207 | 13.928 | 14.249 | 62.66 | 80.73 | 81.05 | -132825.400 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 9.544 | 14.200 | 14.468 | 61.61 | 80.35 | 81.31 | -1104.692 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.144 | 14.021 | 14.222 | 119.39 | 90.28 | 99.62 | -1108.723 eV | 9.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.261 | 13.700 | 14.115 | 63.08 | 80.29 | 81.27 | -132825.727 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.504 | 13.959 | 14.427 | 61.53 | 81.09 | 80.71 | -1104.793 eV | 0.89% | 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.