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) | 7.703 | 23.256 | 10.122 | 90.00 | 91.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.567 | 22.946 | 9.871 | 90.00 | 90.92 | 90.00 | -1211.627 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.547 | 22.155 | 9.901 | 90.00 | 91.71 | 90.00 | -127275.062 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 7.656 | 23.067 | 10.073 | 90.00 | 91.29 | 90.00 | -1206.704 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.041 | 24.208 | 9.770 | 90.00 | 93.17 | 90.00 | -1211.718 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.342 | 22.666 | 10.018 | 90.00 | 93.89 | 90.00 | -127274.894 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.445 | 22.958 | 10.214 | 90.00 | 93.87 | 90.00 | -1206.686 eV | 1.16% | 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.