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) | 4.573 | 10.140 | 11.930 | 84.32 | 89.36 | 87.52 | - | - | Download CIF |
| MACE | P-1 (2) | 4.509 | 9.768 | 12.548 | 87.83 | 85.85 | 82.67 | -380.332 eV | 2.81% | Download CIF |
| MACE-OFF | P-1 (2) | 4.531 | 9.954 | 11.849 | 84.83 | 89.12 | 87.68 | -45348.250 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 4.576 | 10.148 | 11.940 | 84.31 | 89.26 | 87.51 | -379.341 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.601 | 9.947 | 12.082 | 92.08 | 92.32 | 95.02 | -380.210 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.174 | 9.984 | 12.915 | 87.62 | 87.86 | 82.64 | -45348.249 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.167 | 10.473 | 13.526 | 86.07 | 85.01 | 79.95 | -379.278 eV | 5.52% | 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.