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) | 7.230 | 14.007 | 24.193 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.161 | 13.856 | 23.778 | 90.00 | 98.38 | 90.00 | -1578.568 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.139 | 13.797 | 23.585 | 90.00 | 98.24 | 90.00 | -174883.018 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.231 | 14.010 | 24.194 | 90.00 | 97.83 | 90.00 | -1572.145 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.537 | 13.938 | 22.330 | 90.00 | 102.66 | 90.00 | -1578.773 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.015 | 13.848 | 23.716 | 90.00 | 98.37 | 90.00 | -174883.034 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.990 | 14.200 | 24.308 | 90.00 | 96.16 | 90.00 | -1572.049 eV | 1.02% | 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.