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) | 7.632 | 9.735 | 15.630 | 90.00 | 110.31 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.632 | 9.735 | 15.630 | 90.00 | 110.31 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.609 | 9.481 | 15.915 | 90.00 | 109.74 | 90.00 | -138121.643 kJ/mol | 0.84% | Download CIF |
| UMA | P21/c (14) | 7.796 | 9.912 | 15.852 | 90.00 | 110.46 | 90.00 | -620.393 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.632 | 9.735 | 15.630 | 90.00 | 110.31 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.705 | 9.702 | 14.611 | 90.00 | 95.50 | 90.00 | -138121.503 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P21 (4) | 7.841 | 9.970 | 14.930 | 90.00 | 97.77 | 90.00 | -620.353 eV | 2.77% | 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.