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) | 9.444 | 10.749 | 13.384 | 100.71 | 100.57 | 109.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.994 | 10.839 | 12.846 | 99.18 | 102.23 | 109.68 | -774.196 eV | 1.91% | Download CIF |
| MACE-OFF | P-1 (2) | 9.207 | 10.288 | 13.030 | 100.43 | 100.22 | 109.26 | -90315.973 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 9.362 | 10.665 | 13.183 | 100.81 | 100.76 | 108.89 | -771.242 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.656 | 10.595 | 12.944 | 102.39 | 100.80 | 111.37 | -773.478 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.278 | 10.404 | 12.912 | 101.82 | 98.08 | 110.03 | -90315.562 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.479 | 10.538 | 13.173 | 102.05 | 96.58 | 110.40 | -771.045 eV | 1.22% | 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.