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) | 14.223 | 8.315 | 24.062 | 90.00 | 114.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.751 | 8.423 | 23.839 | 90.00 | 114.82 | 90.00 | -1677.564 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 13.955 | 8.280 | 23.824 | 90.00 | 113.81 | 90.00 | -162571.930 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 14.222 | 8.319 | 24.054 | 90.00 | 114.79 | 90.00 | -1671.915 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.720 | 8.427 | 23.917 | 90.00 | 115.08 | 90.00 | -1677.250 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.831 | 8.327 | 23.856 | 90.00 | 114.35 | 90.00 | -162571.725 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.998 | 8.417 | 23.976 | 90.00 | 114.90 | 90.00 | -1671.793 eV | 0.54% | 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.