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) | 11.990 | 12.844 | 13.735 | 106.46 | 90.28 | 95.85 | - | - | Download CIF |
| MACE | P-1 (2) | 12.405 | 12.411 | 12.958 | 106.61 | 96.45 | 90.71 | -1321.131 eV | 3.14% | Download CIF |
| MACE-OFF | P-1 (2) | 11.690 | 12.728 | 13.293 | 107.65 | 90.56 | 95.83 | -151808.766 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 11.960 | 12.813 | 13.708 | 106.49 | 90.30 | 95.81 | -1316.179 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.406 | 12.414 | 12.934 | 96.58 | 106.51 | 90.76 | -1321.128 eV | 5.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.775 | 12.701 | 13.227 | 107.73 | 91.04 | 96.01 | -151808.760 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.181 | 12.678 | 13.542 | 107.70 | 91.43 | 95.85 | -1316.011 eV | 0.94% | 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.