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) | 17.828 | 7.363 | 12.974 | 90.00 | 107.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.144 | 7.364 | 12.607 | 90.00 | 107.31 | 90.00 | -1074.556 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 17.448 | 7.221 | 12.811 | 90.00 | 107.80 | 90.00 | -118705.397 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 17.836 | 7.363 | 12.980 | 90.00 | 107.62 | 90.00 | -1070.226 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.075 | 7.367 | 12.895 | 90.00 | 107.57 | 90.00 | -1074.408 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.400 | 7.242 | 12.855 | 90.00 | 107.77 | 90.00 | -118705.387 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.794 | 7.312 | 12.970 | 90.00 | 107.82 | 90.00 | -1070.214 eV | 0.17% | 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.