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) | 7.500 | 7.849 | 15.470 | 94.64 | 96.92 | 117.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.293 | 7.722 | 15.148 | 96.79 | 94.50 | 116.48 | -532.836 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.388 | 7.628 | 15.234 | 95.58 | 96.99 | 116.73 | -72397.959 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 7.505 | 7.851 | 15.479 | 94.68 | 96.87 | 117.18 | -529.863 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.209 | 7.985 | 13.978 | 90.58 | 100.07 | 108.35 | -532.742 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.391 | 7.750 | 14.135 | 90.52 | 100.45 | 108.90 | -72397.864 kJ/mol | 3.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.467 | 8.092 | 14.339 | 91.31 | 99.06 | 106.41 | -529.666 eV | 3.31% | 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.