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) | 7.427 | 8.100 | 8.538 | 101.63 | 97.91 | 116.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.440 | 7.945 | 8.518 | 99.45 | 98.37 | 116.47 | -289.872 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.216 | 7.827 | 8.527 | 69.39 | 82.19 | 63.99 | -39213.708 kJ/mol | 10.37% | Download CIF |
| UMA Best | P-1 (2) | 7.438 | 8.118 | 8.575 | 101.75 | 97.94 | 116.71 | -288.881 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.629 | 7.676 | 8.513 | 87.44 | 77.43 | 62.65 | -289.871 eV | 9.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.267 | 7.830 | 8.491 | 85.91 | 71.40 | 63.89 | -39213.674 kJ/mol | 9.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.882 | 7.985 | 8.580 | 81.56 | 69.15 | 61.94 | -288.835 eV | 10.93% | 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.