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) | 11.821 | 9.242 | 18.970 | 90.00 | 92.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.481 | 9.062 | 18.935 | 90.00 | 93.12 | 90.00 | -1378.889 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 11.600 | 8.687 | 18.948 | 90.00 | 91.68 | 90.00 | -153797.543 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 11.809 | 9.056 | 18.909 | 90.00 | 92.43 | 90.00 | -1375.349 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.412 | 9.018 | 19.020 | 90.00 | 93.01 | 90.00 | -1378.903 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.305 | 8.521 | 19.972 | 90.00 | 90.87 | 90.00 | -153797.556 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.469 | 8.875 | 20.004 | 90.00 | 92.04 | 90.00 | -1375.170 eV | 2.12% | 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.