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) | 8.020 | 9.584 | 16.892 | 85.89 | 78.29 | 78.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.729 | 9.140 | 16.887 | 88.07 | 80.73 | 80.70 | -798.235 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.706 | 9.270 | 16.385 | 85.59 | 78.28 | 79.38 | -81373.620 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 7.919 | 9.482 | 16.739 | 85.62 | 78.41 | 78.57 | -795.096 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.709 | 9.111 | 16.941 | 87.37 | 79.85 | 81.60 | -798.231 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.747 | 9.218 | 16.555 | 85.45 | 77.53 | 79.61 | -81373.603 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.927 | 9.427 | 16.869 | 85.55 | 77.82 | 78.95 | -795.055 eV | 0.65% | 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.