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) | 6.653 | 14.400 | 15.573 | 90.00 | 113.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.615 | 14.347 | 15.469 | 90.00 | 113.71 | 90.00 | -930.318 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.593 | 14.241 | 15.356 | 90.00 | 113.48 | 90.00 | -116089.875 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 6.655 | 14.405 | 15.580 | 90.00 | 113.51 | 90.00 | -929.268 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.578 | 14.280 | 15.287 | 90.00 | 112.96 | 90.00 | -930.287 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.591 | 14.162 | 15.145 | 90.00 | 112.17 | 90.00 | -116089.821 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.689 | 14.379 | 15.472 | 90.00 | 112.54 | 90.00 | -929.185 eV | 0.31% | 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.