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) | 11.692 | 12.067 | 14.633 | 99.17 | 112.43 | 92.64 | - | - | Download CIF |
| MACE | P-1 (2) | 11.696 | 12.016 | 14.603 | 99.62 | 113.09 | 92.97 | -1210.503 eV | 0.25% | Download CIF |
| MACE-OFF | P-1 (2) | 11.595 | 11.979 | 14.541 | 99.36 | 112.35 | 92.62 | -140267.719 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 11.695 | 12.071 | 14.638 | 99.17 | 112.42 | 92.64 | -1207.338 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.765 | 12.081 | 14.357 | 79.04 | 66.80 | 86.36 | -1210.518 eV | 7.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.493 | 11.972 | 14.361 | 97.70 | 113.24 | 92.79 | -140267.628 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.787 | 12.108 | 14.591 | 79.80 | 66.70 | 86.65 | -1207.247 eV | 6.82% | 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.