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) | 6.946 | 9.094 | 13.493 | 82.62 | 77.05 | 68.02 | - | - | Download CIF |
| MACE | P-1 (2) | 6.508 | 9.017 | 13.082 | 84.49 | 77.19 | 70.89 | -487.997 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.051 | 9.203 | 13.231 | 83.19 | 76.77 | 68.78 | -81124.041 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.991 | 9.157 | 13.574 | 82.81 | 77.12 | 68.02 | -481.734 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.446 | 9.039 | 12.940 | 82.65 | 77.87 | 71.47 | -488.021 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.231 | 9.205 | 12.961 | 83.08 | 77.81 | 68.19 | -81124.061 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.383 | 8.910 | 13.391 | 87.51 | 78.17 | 68.03 | -481.640 eV | 2.07% | 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.