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) | 6.265 | 7.914 | 17.186 | 90.00 | 111.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.998 | 7.672 | 16.642 | 90.00 | 110.22 | 90.00 | -515.377 eV | 1.84% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.253 | 7.878 | 17.170 | 90.00 | 111.24 | 90.00 | -82817.007 kJ/mol | 0.13% | Download CIF |
| UMA | P21/c (14) | 6.355 | 8.055 | 17.325 | 90.00 | 111.24 | 90.00 | -512.639 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.995 | 10.142 | 15.572 | 90.00 | 101.39 | 90.00 | -515.120 eV | 10.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.433 | 9.397 | 15.131 | 90.00 | 102.52 | 90.00 | -82816.994 kJ/mol | 8.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.518 | 9.872 | 15.919 | 90.00 | 103.53 | 90.00 | -512.023 eV | 8.05% | 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.