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) | 9.039 | 10.086 | 13.588 | 72.58 | 88.30 | 63.80 | - | - | Download CIF |
| MACE | P-1 (2) | 8.937 | 9.839 | 13.148 | 104.19 | 92.02 | 115.99 | -715.939 eV | 9.24% | Download CIF |
| MACE-OFF | P-1 (2) | 8.744 | 9.934 | 13.332 | 73.79 | 89.93 | 64.04 | -73009.869 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 9.044 | 10.093 | 13.596 | 72.61 | 88.33 | 63.78 | -712.643 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.690 | 9.733 | 13.353 | 104.27 | 92.35 | 115.88 | -715.822 eV | 9.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.673 | 9.871 | 13.572 | 106.09 | 93.89 | 114.98 | -73009.817 kJ/mol | 9.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.956 | 10.041 | 13.698 | 106.97 | 92.19 | 115.42 | -712.616 eV | 8.69% | 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.