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) | 8.389 | 10.016 | 14.802 | 90.00 | 109.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.219 | 9.975 | 14.513 | 90.00 | 110.80 | 90.00 | -719.102 eV | 0.81% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.349 | 9.950 | 14.745 | 90.00 | 110.19 | 90.00 | -150597.380 kJ/mol | 0.28% | Download CIF |
| UMA | P21/c (14) | 8.504 | 10.168 | 14.994 | 90.00 | 109.77 | 90.00 | -714.891 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.220 | 9.975 | 14.505 | 90.00 | 110.96 | 90.00 | -719.097 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.682 | 9.539 | 14.451 | 90.00 | 109.47 | 90.00 | -150597.408 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.669 | 10.028 | 14.819 | 90.00 | 108.57 | 90.00 | -714.864 eV | 0.72% | 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.