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) | 5.929 | 7.651 | 20.087 | 96.71 | 93.77 | 90.11 | - | - | Download CIF |
| MACE | P-1 (2) | 5.915 | 7.644 | 19.969 | 82.85 | 86.22 | 89.86 | -605.667 eV | 2.16% | Download CIF |
| MACE-OFF | P-1 (2) | 5.864 | 7.254 | 19.856 | 83.54 | 85.01 | 88.23 | -74432.897 kJ/mol | 3.44% | Download CIF |
| UMA | P-1 (2) | 5.888 | 7.576 | 19.974 | 83.20 | 85.95 | 89.85 | -604.138 eV | 2.37% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 5.801 | 7.985 | 20.154 | 100.09 | 91.45 | 90.71 | -605.782 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.649 | 7.610 | 19.613 | 85.26 | 81.91 | 88.04 | -74432.895 kJ/mol | 3.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.785 | 7.733 | 19.767 | 86.42 | 82.64 | 89.96 | -604.126 eV | 2.84% | 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.