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) | 6.972 | 15.320 | 12.256 | 90.00 | 109.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.780 | 14.980 | 11.783 | 90.00 | 110.24 | 90.00 | -813.468 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 6.968 | 14.806 | 12.022 | 90.00 | 110.75 | 90.00 | -105348.283 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 6.993 | 15.319 | 12.209 | 90.00 | 109.44 | 90.00 | -804.820 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.792 | 14.922 | 11.824 | 90.00 | 110.65 | 90.00 | -813.464 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.962 | 14.768 | 12.044 | 90.00 | 110.87 | 90.00 | -105348.279 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.034 | 15.213 | 12.297 | 90.00 | 109.97 | 90.00 | -804.786 eV | 0.35% | 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.