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) | 8.880 | 23.555 | 14.741 | 90.00 | 117.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.718 | 23.795 | 14.219 | 90.00 | 118.59 | 90.00 | -1891.984 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.702 | 23.659 | 14.186 | 90.00 | 118.45 | 90.00 | -193430.370 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 8.882 | 23.562 | 14.742 | 90.00 | 117.43 | 90.00 | -1886.102 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.727 | 23.915 | 14.202 | 90.00 | 119.31 | 90.00 | -1891.875 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.702 | 23.795 | 14.189 | 90.00 | 119.21 | 90.00 | -193430.391 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.876 | 24.088 | 14.471 | 90.00 | 119.29 | 90.00 | -1885.954 eV | 0.86% | 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.