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) | 11.680 | 13.809 | 11.972 | 90.00 | 115.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.072 | 13.536 | 11.605 | 90.00 | 113.82 | 90.00 | -1240.632 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 11.388 | 13.682 | 11.595 | 90.00 | 114.97 | 90.00 | -123387.897 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 11.643 | 13.706 | 11.799 | 90.00 | 115.32 | 90.00 | -1233.525 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.088 | 13.555 | 11.563 | 90.00 | 113.91 | 90.00 | -1240.617 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.909 | 13.321 | 11.526 | 90.00 | 115.78 | 90.00 | -123387.833 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.423 | 13.318 | 11.660 | 90.00 | 117.32 | 90.00 | -1233.181 eV | 2.25% | 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.