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 | P-1 (2) | 5.963 | 11.733 | 13.084 | 101.23 | 94.56 | 103.63 | - | - | Download CIF |
| MACE | P-1 (2) | 5.927 | 11.543 | 13.256 | 99.61 | 93.17 | 102.73 | -619.041 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 5.777 | 11.445 | 13.144 | 101.09 | 94.83 | 103.96 | -72488.854 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 5.988 | 11.788 | 13.150 | 101.20 | 94.45 | 103.58 | -616.753 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.846 | 11.463 | 13.745 | 98.77 | 92.28 | 104.32 | -619.044 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.714 | 11.131 | 13.803 | 77.27 | 86.77 | 77.55 | -72488.867 kJ/mol | 7.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.913 | 11.405 | 13.909 | 77.89 | 87.37 | 77.19 | -616.665 eV | 6.93% | 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.