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) | 7.575 | 14.985 | 17.198 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.338 | 14.566 | 16.373 | 90.00 | 90.00 | 90.00 | -1330.453 eV | 1.79% | Download CIF |
| MACE-OFF | P212121 (19) | 7.480 | 14.657 | 16.471 | 90.00 | 90.00 | 90.00 | -143924.926 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.519 | 14.958 | 16.908 | 90.00 | 90.00 | 90.00 | -1321.687 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.353 | 14.637 | 16.197 | 90.00 | 90.00 | 90.00 | -1330.472 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.627 | 14.751 | 15.989 | 90.00 | 90.00 | 90.00 | -143924.896 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.716 | 15.080 | 16.264 | 90.00 | 90.00 | 90.00 | -1321.531 eV | 1.32% | 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.