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) | 7.302 | 9.615 | 13.028 | 75.96 | 75.47 | 80.71 | - | - | Download CIF |
| MACE | P-1 (2) | 7.366 | 9.337 | 12.774 | 74.04 | 76.93 | 81.29 | -595.287 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.224 | 9.571 | 12.908 | 75.53 | 73.89 | 79.40 | -68543.122 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 7.306 | 9.619 | 13.036 | 75.97 | 75.46 | 80.70 | -593.082 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.619 | 9.324 | 12.759 | 82.16 | 72.99 | 87.90 | -594.956 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.200 | 9.532 | 13.009 | 94.90 | 103.98 | 98.60 | -68543.022 kJ/mol | 6.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.367 | 9.576 | 13.149 | 95.18 | 105.50 | 97.61 | -592.966 eV | 6.49% | 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.