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 | 8.405 | 18.233 | 100.28 | 92.29 | 94.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.390 | 9.010 | 16.963 | 103.53 | 92.66 | 92.74 | -784.880 eV | 4.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.637 | 8.196 | 17.587 | 100.83 | 91.08 | 93.23 | -77152.590 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 7.884 | 8.341 | 18.064 | 100.55 | 91.93 | 94.02 | -781.571 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.375 | 9.033 | 16.982 | 103.77 | 92.54 | 92.64 | -784.879 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.681 | 8.196 | 17.477 | 100.77 | 90.31 | 92.98 | -77152.582 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.886 | 8.312 | 17.909 | 100.77 | 91.31 | 93.56 | -781.575 eV | 0.81% | 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.