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) | 5.450 | 9.698 | 18.455 | 90.00 | 93.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.242 | 9.547 | 18.182 | 90.00 | 91.39 | 90.00 | -614.748 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 5.173 | 9.594 | 17.240 | 90.00 | 90.77 | 90.00 | -56514.218 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 5.422 | 9.651 | 18.346 | 90.00 | 93.50 | 90.00 | -613.519 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.139 | 9.930 | 17.649 | 90.00 | 91.22 | 90.00 | -614.735 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.210 | 9.611 | 17.148 | 90.00 | 90.81 | 90.00 | -56514.186 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.413 | 9.741 | 17.620 | 90.00 | 90.77 | 90.00 | -613.358 eV | 1.23% | 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.