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) | 18.021 | 8.078 | 16.777 | 90.00 | 115.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.801 | 8.121 | 16.769 | 90.00 | 116.25 | 90.00 | -1491.139 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 17.814 | 7.979 | 16.437 | 90.00 | 115.24 | 90.00 | -167739.004 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 18.025 | 8.081 | 16.785 | 90.00 | 115.52 | 90.00 | -1488.025 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.535 | 7.853 | 16.812 | 90.00 | 116.86 | 90.00 | -1490.890 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.121 | 7.844 | 16.437 | 90.00 | 115.17 | 90.00 | -167739.067 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.203 | 8.108 | 16.818 | 90.00 | 116.23 | 90.00 | -1487.764 eV | 0.34% | 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.