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) | 6.585 | 15.731 | 15.471 | 90.00 | 113.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.260 | 15.947 | 15.030 | 90.00 | 112.54 | 90.00 | -1008.462 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 6.304 | 15.282 | 14.977 | 90.00 | 112.35 | 90.00 | -78186.811 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 6.593 | 15.784 | 15.544 | 90.00 | 113.53 | 90.00 | -1005.009 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.883 | 14.838 | 14.862 | 90.00 | 113.67 | 90.00 | -1008.139 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.835 | 14.476 | 14.670 | 90.00 | 113.66 | 90.00 | -78186.575 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.392 | 15.688 | 15.233 | 90.00 | 110.53 | 90.00 | -1005.147 eV | 1.07% | 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.