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 | P212121 (19) | 5.862 | 9.633 | 31.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.831 | 9.541 | 31.546 | 90.00 | 90.00 | 90.00 | -1203.424 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.729 | 9.307 | 31.830 | 90.00 | 90.00 | 90.00 | -141248.801 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 5.885 | 9.663 | 31.958 | 90.00 | 90.00 | 90.00 | -1198.117 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.822 | 9.634 | 31.363 | 90.00 | 90.00 | 90.00 | -1203.423 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.705 | 9.371 | 31.709 | 90.00 | 90.00 | 90.00 | -141248.782 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.897 | 9.818 | 31.560 | 90.00 | 90.00 | 90.00 | -1198.058 eV | 0.58% | 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.