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) | 6.555 | 8.710 | 12.473 | 87.71 | 81.31 | 71.96 | - | - | Download CIF |
| MACE | P-1 (2) | 6.356 | 8.525 | 12.023 | 85.40 | 78.84 | 70.85 | -445.132 eV | 2.01% | Download CIF |
| MACE-OFF | P-1 (2) | 5.277 | 8.071 | 12.125 | 85.79 | 81.96 | 78.43 | -60398.689 kJ/mol | 5.78% | Download CIF |
| UMA Best | P-1 (2) | 6.538 | 8.680 | 12.415 | 87.67 | 81.27 | 71.92 | -440.147 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.504 | 8.466 | 11.984 | 82.20 | 76.43 | 71.38 | -445.181 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.567 | 8.368 | 12.009 | 86.13 | 79.91 | 71.25 | -60927.682 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.580 | 8.645 | 12.341 | 87.02 | 80.96 | 72.26 | -440.131 eV | 0.49% | 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.