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 | P21 (4) | 12.981 | 5.825 | 13.454 | 90.00 | 93.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.707 | 5.762 | 13.395 | 90.00 | 91.84 | 90.00 | -659.265 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 13.046 | 5.631 | 13.171 | 90.00 | 93.06 | 90.00 | -69652.581 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 12.990 | 5.829 | 13.464 | 90.00 | 93.04 | 90.00 | -656.512 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 12.701 | 5.600 | 13.665 | 90.00 | 90.78 | 90.00 | -659.276 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.121 | 5.545 | 13.338 | 90.00 | 92.71 | 90.00 | -69652.572 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 13.141 | 5.666 | 13.618 | 90.00 | 92.18 | 90.00 | -656.484 eV | 0.94% | 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.