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) | 9.724 | 9.729 | 11.070 | 72.22 | 79.11 | 87.73 | - | - | Download CIF |
| MACE | P-1 (2) | 9.726 | 9.777 | 10.912 | 72.49 | 81.00 | 89.78 | -680.992 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 9.591 | 9.652 | 11.012 | 72.74 | 79.04 | 87.98 | -80520.001 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 9.748 | 9.749 | 11.114 | 72.30 | 79.19 | 88.01 | -678.049 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.736 | 9.740 | 11.133 | 109.24 | 95.48 | 90.04 | -680.994 eV | 5.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.659 | 9.976 | 10.577 | 71.97 | 83.40 | 79.89 | -80520.050 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.882 | 10.287 | 10.792 | 71.28 | 83.34 | 88.26 | -677.778 eV | 2.17% | 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.