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 | Pnma (62) | 14.162 | 6.663 | 8.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 13.767 | 6.986 | 7.940 | 90.00 | 90.00 | 90.00 | -506.639 eV | 1.75% | Download CIF |
| MACE-OFF | Pnma (62) | 14.086 | 6.703 | 8.115 | 90.00 | 90.00 | 90.00 | -56138.887 kJ/mol | 0.32% | Download CIF |
| UMA Best | Pnma (62) | 14.168 | 6.665 | 8.181 | 90.00 | 90.00 | 90.00 | -503.792 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.250 | 13.843 | 8.747 | 90.00 | 121.84 | 90.00 | -506.772 eV | 30.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.724 | 13.874 | 9.634 | 90.00 | 124.24 | 90.00 | -56138.868 kJ/mol | 32.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.980 | 14.258 | 10.034 | 90.00 | 125.42 | 90.00 | -503.664 eV | 34.52% | 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.