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) | 3.919 | 23.051 | 12.137 | 90.00 | 108.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.786 | 23.265 | 12.099 | 90.00 | 106.74 | 90.00 | -711.764 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 3.912 | 22.817 | 11.893 | 90.00 | 108.99 | 90.00 | -85086.385 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 3.920 | 23.064 | 12.142 | 90.00 | 108.26 | 90.00 | -709.254 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.722 | 23.140 | 12.170 | 90.00 | 107.34 | 90.00 | -711.664 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.918 | 22.784 | 11.880 | 90.00 | 108.73 | 90.00 | -85086.387 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.856 | 23.048 | 12.163 | 90.00 | 107.86 | 90.00 | -709.249 eV | 0.34% | 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.