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) | 9.875 | 13.757 | 19.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.457 | 13.834 | 18.799 | 90.00 | 90.00 | 90.00 | -1755.609 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 9.792 | 13.539 | 18.571 | 90.00 | 90.00 | 90.00 | -193347.974 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 9.876 | 13.758 | 19.030 | 90.00 | 90.00 | 90.00 | -1747.112 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.498 | 13.866 | 18.741 | 90.00 | 90.00 | 90.00 | -1755.501 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.944 | 13.622 | 18.597 | 90.00 | 90.00 | 90.00 | -193347.709 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.010 | 13.756 | 18.705 | 90.00 | 90.00 | 90.00 | -1746.811 eV | 0.51% | 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.