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) | 9.460 | 11.035 | 16.163 | 95.53 | 102.47 | 108.10 | - | - | Download CIF |
| MACE | P-1 (2) | 9.391 | 11.072 | 16.165 | 96.07 | 102.24 | 108.46 | -1039.447 eV | 0.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.293 | 10.836 | 16.033 | 97.37 | 100.65 | 107.16 | -104310.101 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.468 | 11.042 | 16.178 | 95.55 | 102.48 | 108.09 | -1037.169 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.296 | 11.367 | 15.973 | 99.19 | 101.14 | 109.08 | -1039.592 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.479 | 10.815 | 15.729 | 97.34 | 101.57 | 105.52 | -104310.009 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.574 | 10.963 | 15.921 | 96.49 | 102.17 | 105.74 | -1037.022 eV | 0.90% | 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.