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) | 12.709 | 10.935 | 23.246 | 90.00 | 92.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.631 | 10.979 | 22.830 | 90.00 | 92.32 | 90.00 | -2254.617 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 12.673 | 10.902 | 22.972 | 90.00 | 92.54 | 90.00 | -220847.891 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 12.722 | 10.947 | 23.265 | 90.00 | 92.69 | 90.00 | -2251.894 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.952 | 11.197 | 21.395 | 90.00 | 93.23 | 90.00 | -2255.976 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.592 | 10.814 | 22.887 | 90.00 | 92.50 | 90.00 | -220847.456 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.772 | 11.044 | 23.214 | 90.00 | 92.47 | 90.00 | -2250.859 eV | 0.29% | 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.