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 | P1 (1) | 6.141 | 8.679 | 14.219 | 84.70 | 83.15 | 74.52 | - | - | Download CIF |
| MACE | P1 (1) | 6.028 | 8.580 | 14.590 | 83.93 | 83.05 | 73.84 | -476.991 eV | 1.07% | Download CIF |
| MACE-OFF | P1 (1) | 6.078 | 8.310 | 14.346 | 85.22 | 83.27 | 77.38 | -54848.114 kJ/mol | 1.35% | Download CIF |
| UMA Best | P1 (1) | 6.146 | 8.683 | 14.237 | 84.73 | 83.18 | 74.60 | -473.598 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 6.064 | 8.418 | 14.762 | 82.86 | 82.05 | 74.51 | -476.980 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.171 | 8.184 | 14.396 | 85.04 | 82.86 | 77.89 | -54848.117 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P1 (1) | 6.186 | 8.536 | 14.435 | 84.12 | 82.72 | 75.88 | -473.597 eV | 0.87% | 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.