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) | 9.346 | 9.402 | 10.422 | 108.58 | 98.30 | 103.72 | - | - | Download CIF |
| MACE | P-1 (2) | 9.170 | 9.233 | 10.206 | 109.47 | 99.63 | 102.70 | -551.964 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.891 | 9.006 | 10.138 | 99.00 | 106.47 | 101.82 | -54897.987 kJ/mol | 3.79% | Download CIF |
| UMA Best | P-1 (2) | 9.350 | 9.405 | 10.439 | 108.54 | 98.34 | 103.68 | -550.331 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.110 | 9.289 | 10.352 | 103.74 | 108.38 | 103.65 | -551.830 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.884 | 9.350 | 10.289 | 105.31 | 105.72 | 103.68 | -54897.903 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.256 | 9.569 | 10.437 | 103.35 | 106.96 | 105.11 | -550.272 eV | 1.90% | 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.