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 | P-1 (2) | 9.706 | 11.567 | 13.776 | 80.83 | 79.82 | 70.13 | - | - | Download CIF |
| MACE | P-1 (2) | 9.588 | 11.344 | 13.554 | 80.96 | 80.66 | 69.96 | -912.676 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.663 | 11.526 | 13.464 | 80.84 | 79.30 | 70.12 | -139974.678 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 9.750 | 11.614 | 13.831 | 80.79 | 79.77 | 70.18 | -902.666 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.331 | 10.876 | 13.715 | 83.11 | 84.86 | 69.69 | -913.444 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.699 | 11.461 | 13.468 | 80.64 | 79.38 | 69.95 | -139974.665 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.853 | 11.598 | 13.859 | 80.44 | 79.93 | 70.04 | -902.501 eV | 0.45% | 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.