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 | P21 (4) | 10.647 | 10.573 | 11.121 | 90.00 | 90.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.458 | 9.692 | 11.641 | 90.00 | 91.23 | 90.00 | -771.347 eV | 2.50% | Download CIF |
| MACE-OFF | P21 (4) | 10.454 | 10.231 | 10.874 | 90.00 | 90.49 | 90.00 | -101147.659 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 10.722 | 10.401 | 11.202 | 90.00 | 90.83 | 90.00 | -768.944 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 10.577 | 9.814 | 11.311 | 90.00 | 92.63 | 90.00 | -771.084 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.596 | 9.773 | 11.335 | 90.00 | 93.29 | 90.00 | -101147.352 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 10.695 | 10.056 | 11.548 | 90.00 | 93.85 | 90.00 | -768.601 eV | 1.81% | 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.