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) | 3.994 | 11.731 | 12.246 | 118.40 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P-1 (2) | 3.755 | 11.714 | 12.286 | 64.18 | 85.37 | 89.66 | -316.914 eV | 6.79% | Download CIF |
| MACE-OFF | P-1 (2) | 3.976 | 11.403 | 11.633 | 61.12 | 89.78 | 84.60 | -44030.222 kJ/mol | 7.43% | Download CIF |
| UMA Best | P-1 (2) | 4.004 | 11.796 | 12.268 | 118.71 | 92.57 | 90.19 | -317.118 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.756 | 11.729 | 12.330 | 116.10 | 94.04 | 90.99 | -316.870 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.927 | 11.582 | 11.662 | 60.99 | 83.01 | 88.59 | -44030.173 kJ/mol | 7.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.048 | 11.764 | 12.160 | 61.20 | 85.03 | 88.77 | -317.106 eV | 6.49% | 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.