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) | 6.650 | 6.796 | 14.906 | 94.94 | 90.56 | 103.86 | - | - | Download CIF |
| MACE | P-1 (2) | 6.554 | 6.792 | 14.768 | 96.88 | 96.61 | 100.58 | -429.619 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 6.530 | 6.692 | 14.683 | 93.74 | 93.17 | 104.15 | -56554.640 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 6.653 | 6.799 | 14.924 | 94.92 | 90.60 | 103.83 | -427.956 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.512 | 6.803 | 14.671 | 96.51 | 96.27 | 100.35 | -429.605 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.496 | 6.744 | 14.532 | 92.06 | 93.47 | 102.06 | -56554.629 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.590 | 6.835 | 14.921 | 92.55 | 92.78 | 100.93 | -427.873 eV | 0.96% | 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.