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) | 7.618 | 8.034 | 10.806 | 74.36 | 82.52 | 68.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.195 | 8.057 | 10.492 | 77.45 | 85.32 | 70.20 | -387.264 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.441 | 7.958 | 10.695 | 74.56 | 83.65 | 68.35 | -53680.695 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 7.618 | 8.037 | 10.812 | 74.36 | 82.60 | 68.65 | -385.795 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.032 | 8.090 | 10.521 | 77.88 | 86.35 | 71.26 | -387.274 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.382 | 8.060 | 10.712 | 73.53 | 84.11 | 68.10 | -53680.684 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.630 | 8.117 | 11.004 | 69.64 | 81.68 | 67.52 | -385.728 eV | 1.12% | 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.