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 | P212121 (19) | 10.094 | 10.963 | 27.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.103 | 10.984 | 27.576 | 90.00 | 90.00 | 90.00 | -2017.533 eV | 0.07% | Download CIF |
| MACE-OFF | P212121 (19) | 9.971 | 10.797 | 26.852 | 90.00 | 90.00 | 90.00 | -206423.875 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 10.096 | 10.965 | 27.545 | 90.00 | 90.00 | 90.00 | -2011.654 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.961 | 11.185 | 27.826 | 90.00 | 90.00 | 90.00 | -2017.685 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.126 | 10.704 | 26.830 | 90.00 | 90.00 | 90.00 | -206423.566 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.234 | 10.891 | 27.223 | 90.00 | 90.00 | 90.00 | -2011.376 eV | 0.53% | 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.