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) | 6.812 | 9.010 | 9.023 | 60.08 | 69.48 | 88.18 | - | - | Download CIF |
| MACE | P-1 (2) | 6.952 | 9.014 | 9.029 | 60.31 | 74.56 | 67.84 | -323.699 eV | 2.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.399 | 8.877 | 8.898 | 119.76 | 105.42 | 95.53 | -55108.505 kJ/mol | 11.02% | Download CIF |
| UMA Best | P-1 (2) | 6.845 | 9.064 | 9.080 | 60.07 | 69.44 | 88.17 | -323.049 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.384 | 8.919 | 8.983 | 60.50 | 70.15 | 88.90 | -323.511 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.484 | 8.798 | 8.918 | 60.55 | 75.54 | 87.04 | -55108.293 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.699 | 8.929 | 9.089 | 60.85 | 75.70 | 85.94 | -322.782 eV | 1.40% | 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.