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 (4) | 9.175 | 13.370 | 11.119 | 90.00 | 103.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.396 | 13.425 | 10.291 | 90.00 | 101.85 | 90.00 | -845.742 eV | 2.89% | Download CIF |
| MACE-OFF | P21 (4) | 8.793 | 13.150 | 10.968 | 90.00 | 105.47 | 90.00 | -80516.580 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 8.869 | 13.279 | 11.038 | 90.00 | 104.38 | 90.00 | -842.849 eV | 0.85% | Download CIF |
| GAFF+MACE | P21 (4) | 8.403 | 13.530 | 10.368 | 90.00 | 103.30 | 90.00 | -845.708 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.629 | 13.612 | 10.534 | 90.00 | 103.92 | 90.00 | -80516.535 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21 (4) | 8.705 | 13.714 | 10.635 | 90.00 | 103.27 | 90.00 | -842.750 eV | 2.05% | 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.