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) | 14.016 | 4.489 | 25.173 | 90.00 | 119.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.425 | 4.558 | 24.330 | 90.00 | 121.15 | 90.00 | -938.477 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 14.216 | 4.242 | 25.051 | 90.00 | 119.96 | 90.00 | -123700.292 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 13.973 | 4.485 | 25.143 | 90.00 | 119.31 | 90.00 | -934.313 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.048 | 4.165 | 24.866 | 90.00 | 123.32 | 90.00 | -938.517 eV | 4.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.482 | 4.175 | 25.055 | 90.00 | 120.03 | 90.00 | -123700.278 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.627 | 4.279 | 25.247 | 90.00 | 119.37 | 90.00 | -934.125 eV | 1.57% | 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.