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) | 7.127 | 8.753 | 13.660 | 90.00 | 111.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.833 | 8.695 | 12.922 | 90.00 | 108.79 | 90.00 | -516.209 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.046 | 8.529 | 13.396 | 90.00 | 111.42 | 90.00 | -64265.427 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.136 | 8.766 | 13.663 | 90.00 | 111.43 | 90.00 | -513.919 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.778 | 8.706 | 12.906 | 90.00 | 107.78 | 90.00 | -516.210 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.045 | 8.350 | 13.405 | 90.00 | 110.48 | 90.00 | -64265.400 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.115 | 8.521 | 13.553 | 90.00 | 110.70 | 90.00 | -513.880 eV | 0.67% | 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.