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) | 7.893 | 8.675 | 12.283 | 72.31 | 78.22 | 65.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.865 | 8.532 | 11.621 | 91.13 | 104.99 | 107.17 | -466.825 eV | 9.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.817 | 8.830 | 11.869 | 73.03 | 78.07 | 65.20 | -67022.543 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.917 | 8.710 | 12.330 | 72.32 | 78.20 | 65.43 | -463.502 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.269 | 8.762 | 12.353 | 72.78 | 85.22 | 74.83 | -466.570 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.400 | 8.629 | 12.588 | 96.45 | 106.30 | 110.78 | -67022.482 kJ/mol | 10.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.503 | 8.802 | 12.860 | 97.53 | 104.81 | 112.59 | -463.467 eV | 11.01% | 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.