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) | 8.732 | 17.357 | 22.173 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.934 | 17.467 | 21.685 | 90.00 | 90.00 | 90.00 | -2236.407 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.475 | 17.913 | 22.013 | 90.00 | 90.00 | 90.00 | -293483.678 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 8.733 | 17.361 | 22.178 | 90.00 | 90.00 | 90.00 | -2229.595 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.092 | 17.248 | 21.585 | 90.00 | 90.00 | 90.00 | -2236.829 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.597 | 17.717 | 21.891 | 90.00 | 90.00 | 90.00 | -293483.602 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.932 | 17.201 | 22.038 | 90.00 | 90.00 | 90.00 | -2229.363 eV | 0.63% | 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.