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 | P21/c (14) | 9.319 | 16.124 | 14.779 | 90.00 | 124.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.700 | 15.251 | 15.093 | 90.00 | 129.42 | 90.00 | -1176.638 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 9.293 | 15.309 | 14.694 | 90.00 | 125.67 | 90.00 | -137107.261 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 9.293 | 16.069 | 14.723 | 90.00 | 124.88 | 90.00 | -1170.905 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.728 | 15.353 | 15.029 | 90.00 | 130.10 | 90.00 | -1176.631 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.381 | 15.304 | 14.645 | 90.00 | 125.71 | 90.00 | -137107.237 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.301 | 16.138 | 14.647 | 90.00 | 125.81 | 90.00 | -1170.817 eV | 0.28% | 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.