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) | 12.777 | 7.954 | 12.448 | 90.00 | 101.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.371 | 8.190 | 12.131 | 90.00 | 101.11 | 90.00 | -826.749 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.453 | 7.866 | 12.233 | 90.00 | 101.11 | 90.00 | -111665.139 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 12.747 | 7.949 | 12.366 | 90.00 | 101.56 | 90.00 | -822.725 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.371 | 8.108 | 12.142 | 90.00 | 100.09 | 90.00 | -826.700 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.344 | 7.834 | 12.263 | 90.00 | 99.54 | 90.00 | -111665.122 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.593 | 7.913 | 12.364 | 90.00 | 99.47 | 90.00 | -822.639 eV | 0.60% | 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.