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) | 11.990 | 15.010 | 10.930 | 90.00 | 98.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.125 | 14.365 | 10.637 | 90.00 | 100.26 | 90.00 | -1322.115 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.808 | 14.646 | 10.787 | 90.00 | 98.13 | 90.00 | -145645.892 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 11.991 | 15.012 | 10.933 | 90.00 | 98.16 | 90.00 | -1315.709 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.633 | 14.084 | 10.420 | 90.00 | 101.56 | 90.00 | -1322.095 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.633 | 14.210 | 10.371 | 90.00 | 102.14 | 90.00 | -145645.870 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.381 | 14.182 | 10.434 | 90.00 | 103.43 | 90.00 | -1315.326 eV | 4.10% | 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.