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) | 13.369 | 9.363 | 16.398 | 90.00 | 121.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.802 | 9.279 | 15.417 | 90.00 | 122.38 | 90.00 | -1122.453 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.866 | 9.107 | 16.000 | 90.00 | 121.59 | 90.00 | -116422.071 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 13.339 | 9.349 | 16.375 | 90.00 | 121.70 | 90.00 | -1116.457 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.697 | 9.290 | 15.407 | 90.00 | 122.14 | 90.00 | -1122.434 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.904 | 9.078 | 16.225 | 90.00 | 122.22 | 90.00 | -116422.019 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.114 | 9.161 | 16.576 | 90.00 | 122.09 | 90.00 | -1116.257 eV | 0.89% | 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.