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) | 12.017 | 7.932 | 18.034 | 90.00 | 121.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.000 | 7.698 | 17.426 | 90.00 | 123.06 | 90.00 | -949.359 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 11.760 | 7.853 | 17.821 | 90.00 | 123.19 | 90.00 | -101663.779 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 11.996 | 7.928 | 18.000 | 90.00 | 122.46 | 90.00 | -944.984 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.795 | 7.888 | 17.369 | 90.00 | 123.51 | 90.00 | -949.429 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.950 | 7.833 | 17.052 | 90.00 | 123.62 | 90.00 | -101663.818 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.306 | 7.905 | 17.238 | 90.00 | 123.16 | 90.00 | -944.819 eV | 1.30% | 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.