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) | 6.676 | 19.796 | 9.068 | 90.00 | 113.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.530 | 19.246 | 8.785 | 90.00 | 115.11 | 90.00 | -714.350 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.318 | 19.788 | 9.140 | 90.00 | 113.91 | 90.00 | -95057.052 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.678 | 19.811 | 9.069 | 90.00 | 113.62 | 90.00 | -710.680 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.601 | 19.280 | 8.678 | 90.00 | 115.81 | 90.00 | -714.355 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.550 | 19.616 | 8.940 | 90.00 | 114.54 | 90.00 | -95057.008 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.975 | 19.681 | 8.795 | 90.00 | 115.37 | 90.00 | -710.593 eV | 1.50% | 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.