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 | P-1 (2) | 5.880 | 9.886 | 17.574 | 103.00 | 90.61 | 101.39 | - | - | Download CIF |
| MACE | P-1 (2) | 5.826 | 9.732 | 17.455 | 102.92 | 90.93 | 101.38 | -661.640 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 5.798 | 9.782 | 17.355 | 103.05 | 91.47 | 102.50 | -66782.867 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 5.882 | 9.892 | 17.588 | 103.01 | 90.62 | 101.41 | -658.458 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.870 | 9.749 | 17.458 | 73.99 | 81.38 | 77.81 | -661.616 eV | 6.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.839 | 9.835 | 17.431 | 74.12 | 82.19 | 76.32 | -66782.819 kJ/mol | 6.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.885 | 9.952 | 17.698 | 74.01 | 83.15 | 78.93 | -658.441 eV | 5.70% | 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.