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) | 5.637 | 12.643 | 16.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.597 | 12.038 | 16.563 | 90.00 | 90.00 | 90.00 | -791.406 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 5.560 | 12.252 | 16.473 | 90.00 | 90.00 | 90.00 | -97584.804 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 5.605 | 12.587 | 16.855 | 90.00 | 90.00 | 90.00 | -788.048 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.812 | 11.951 | 15.624 | 90.00 | 90.00 | 90.00 | -791.597 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.568 | 12.333 | 16.358 | 90.00 | 90.00 | 90.00 | -97584.792 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.649 | 12.578 | 16.790 | 90.00 | 90.00 | 90.00 | -788.056 eV | 0.31% | 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.