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) | 12.228 | 7.620 | 14.715 | 90.00 | 125.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.943 | 7.556 | 14.457 | 90.00 | 125.43 | 90.00 | -749.870 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.757 | 7.455 | 14.788 | 90.00 | 126.87 | 90.00 | -83076.843 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 12.226 | 7.623 | 14.719 | 90.00 | 125.70 | 90.00 | -747.615 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.831 | 7.642 | 13.915 | 90.00 | 123.24 | 90.00 | -749.837 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.717 | 7.468 | 14.755 | 90.00 | 126.49 | 90.00 | -83076.846 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.887 | 7.799 | 14.136 | 90.00 | 122.78 | 90.00 | -747.446 eV | 1.78% | 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.