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) | 9.013 | 9.811 | 12.686 | 81.63 | 70.70 | 69.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.842 | 9.667 | 12.369 | 82.21 | 70.37 | 70.55 | -652.920 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 8.619 | 9.395 | 12.193 | 83.15 | 71.90 | 71.92 | -76004.116 kJ/mol | 2.52% | Download CIF |
| UMA Best | P-1 (2) | 8.937 | 9.723 | 12.577 | 81.62 | 70.75 | 70.25 | -651.401 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.687 | 9.482 | 12.079 | 80.75 | 72.31 | 72.99 | -652.726 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.682 | 9.547 | 12.105 | 81.36 | 71.98 | 71.81 | -76004.018 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.842 | 9.708 | 12.350 | 80.85 | 72.40 | 71.58 | -651.309 eV | 1.32% | 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.