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) | 7.246 | 20.936 | 9.793 | 90.00 | 97.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.454 | 20.234 | 9.795 | 90.00 | 99.52 | 90.00 | -987.779 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.131 | 20.146 | 9.960 | 90.00 | 101.06 | 90.00 | -123990.033 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 7.247 | 20.945 | 9.797 | 90.00 | 97.38 | 90.00 | -984.746 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.399 | 20.138 | 10.021 | 90.00 | 101.71 | 90.00 | -987.755 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.225 | 20.420 | 9.910 | 90.00 | 100.06 | 90.00 | -123989.779 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.262 | 20.875 | 9.786 | 90.00 | 96.69 | 90.00 | -984.625 eV | 0.16% | 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.