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) | 6.620 | 8.820 | 16.100 | 90.91 | 95.12 | 103.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.776 | 8.926 | 15.783 | 92.23 | 95.45 | 102.79 | -649.409 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 6.502 | 8.687 | 15.957 | 90.99 | 95.20 | 103.99 | -68516.944 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 6.662 | 8.876 | 16.182 | 90.90 | 95.10 | 103.04 | -646.034 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.054 | 12.055 | 12.426 | 98.80 | 98.08 | 92.68 | -649.241 eV | 13.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.179 | 11.780 | 12.280 | 89.72 | 86.33 | 85.43 | -68516.431 kJ/mol | 13.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.304 | 12.096 | 12.620 | 90.57 | 95.35 | 93.02 | -645.467 eV | 11.60% | 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.