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) | 15.858 | 4.269 | 22.023 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.834 | 3.903 | 22.866 | 90.00 | 94.04 | 90.00 | -1008.182 eV | 3.14% | Download CIF |
| MACE-OFF | P21/c (14) | 15.753 | 4.169 | 21.701 | 90.00 | 94.75 | 90.00 | -115738.140 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 15.927 | 4.288 | 22.071 | 90.00 | 94.42 | 90.00 | -1007.285 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.625 | 3.983 | 22.588 | 90.00 | 90.84 | 90.00 | -1007.742 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.142 | 4.129 | 21.469 | 90.00 | 95.09 | 90.00 | -115738.042 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.193 | 4.327 | 21.847 | 90.00 | 95.10 | 90.00 | -1007.234 eV | 0.76% | 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.