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) | 9.976 | 11.353 | 23.706 | 90.00 | 104.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.784 | 11.612 | 23.134 | 90.00 | 104.89 | 90.00 | -1782.147 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.685 | 11.277 | 23.458 | 90.00 | 105.25 | 90.00 | -214641.092 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 9.977 | 11.355 | 23.712 | 90.00 | 104.41 | 90.00 | -1773.283 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.664 | 11.902 | 23.274 | 90.00 | 107.90 | 90.00 | -1781.953 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.463 | 11.639 | 23.413 | 90.00 | 109.33 | 90.00 | -214641.370 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.782 | 11.713 | 23.458 | 90.00 | 107.71 | 90.00 | -1773.024 eV | 1.33% | 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.