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) | 8.466 | 9.632 | 9.683 | 85.53 | 67.31 | 71.30 | - | - | Download CIF |
| MACE | P-1 (2) | 8.336 | 9.239 | 9.351 | 87.90 | 68.33 | 73.41 | -454.681 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.302 | 8.991 | 9.522 | 84.89 | 73.77 | 67.28 | -50781.024 kJ/mol | 2.74% | Download CIF |
| UMA Best | P-1 (2) | 8.467 | 9.629 | 9.649 | 85.48 | 67.48 | 71.22 | -453.197 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.454 | 9.079 | 9.295 | 88.05 | 74.96 | 67.66 | -454.696 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.570 | 8.975 | 9.400 | 83.81 | 75.25 | 64.70 | -50781.050 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.815 | 9.248 | 9.533 | 84.22 | 74.16 | 64.09 | -453.172 eV | 3.03% | 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.