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 | P21/c (14) | 9.023 | 7.434 | 11.039 | 90.00 | 92.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.214 | 7.336 | 11.601 | 90.00 | 93.85 | 90.00 | -515.253 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 8.922 | 7.519 | 10.772 | 90.00 | 93.08 | 90.00 | -74146.899 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 9.030 | 7.440 | 11.049 | 90.00 | 92.15 | 90.00 | -513.544 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.309 | 7.734 | 12.578 | 90.00 | 99.02 | 90.00 | -515.305 eV | 4.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.837 | 7.590 | 10.706 | 90.00 | 93.68 | 90.00 | -74146.905 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.592 | 7.547 | 12.030 | 90.00 | 91.66 | 90.00 | -513.468 eV | 2.59% | 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.