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) | 7.950 | 9.000 | 10.600 | 96.59 | 108.48 | 101.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.836 | 9.154 | 10.191 | 97.85 | 107.17 | 98.59 | -440.674 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.892 | 8.962 | 10.072 | 94.13 | 108.21 | 103.00 | -61070.508 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 7.925 | 9.078 | 10.481 | 96.50 | 108.46 | 101.43 | -440.766 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.392 | 8.877 | 9.945 | 100.07 | 107.72 | 95.97 | -440.686 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.089 | 8.809 | 9.963 | 100.04 | 106.32 | 96.89 | -61070.404 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.998 | 9.031 | 10.145 | 99.51 | 105.06 | 97.77 | -440.721 eV | 1.76% | 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.