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) | 17.787 | 7.011 | 14.532 | 90.00 | 110.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.742 | 6.976 | 13.872 | 90.00 | 109.53 | 90.00 | -1149.224 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 17.718 | 6.957 | 14.449 | 90.00 | 110.59 | 90.00 | -150926.418 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 17.797 | 7.014 | 14.537 | 90.00 | 110.45 | 90.00 | -1145.162 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.676 | 6.928 | 13.900 | 90.00 | 108.68 | 90.00 | -1149.155 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.652 | 6.788 | 14.272 | 90.00 | 108.39 | 90.00 | -150926.449 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.965 | 6.862 | 14.482 | 90.00 | 108.57 | 90.00 | -1145.019 eV | 0.75% | 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.