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) | 7.203 | 7.920 | 14.770 | 81.75 | 84.84 | 65.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.443 | 7.505 | 14.749 | 79.72 | 84.06 | 64.63 | -509.173 eV | 1.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.964 | 7.781 | 14.487 | 80.42 | 84.81 | 65.80 | -59014.202 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 7.207 | 7.925 | 14.800 | 81.77 | 84.84 | 65.42 | -507.173 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.592 | 7.637 | 14.677 | 80.51 | 85.59 | 61.02 | -509.135 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.336 | 7.364 | 14.592 | 97.60 | 91.81 | 116.77 | -59014.066 kJ/mol | 8.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.626 | 7.661 | 14.876 | 94.27 | 94.27 | 118.45 | -507.084 eV | 8.58% | 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.