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) | 7.865 | 9.683 | 11.375 | 95.59 | 102.80 | 91.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.835 | 9.639 | 11.396 | 95.50 | 103.58 | 90.71 | -589.677 eV | 0.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.715 | 9.446 | 11.260 | 96.36 | 102.63 | 91.93 | -63569.917 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.872 | 9.689 | 11.384 | 95.62 | 102.81 | 91.98 | -586.832 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.848 | 9.680 | 11.347 | 83.47 | 77.40 | 88.09 | -589.698 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.718 | 9.468 | 11.188 | 96.21 | 102.77 | 91.78 | -63569.921 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.974 | 10.108 | 10.976 | 95.29 | 104.44 | 91.65 | -586.747 eV | 1.76% | 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.