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) | 11.826 | 9.123 | 17.311 | 90.00 | 116.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.540 | 8.862 | 16.910 | 90.00 | 112.01 | 90.00 | -1020.923 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.553 | 8.926 | 16.964 | 90.00 | 119.45 | 90.00 | -180204.684 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.825 | 9.118 | 17.314 | 90.00 | 116.59 | 90.00 | -1015.596 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.548 | 8.854 | 16.911 | 90.00 | 112.22 | 90.00 | -1020.938 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.479 | 9.247 | 17.303 | 90.00 | 117.78 | 90.00 | -180644.972 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.788 | 9.088 | 17.290 | 90.00 | 116.68 | 90.00 | -1015.569 eV | 0.15% | 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.