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) | 3.929 | 12.858 | 17.834 | 89.21 | 84.13 | 86.95 | - | - | Download CIF |
| MACE | P-1 (2) | 3.794 | 12.943 | 17.838 | 94.14 | 90.27 | 91.07 | -619.909 eV | 2.09% | Download CIF |
| MACE-OFF | P-1 (2) | 3.817 | 12.804 | 17.423 | 89.03 | 84.81 | 85.75 | -74515.309 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 3.928 | 12.861 | 17.821 | 89.29 | 84.16 | 86.90 | -617.093 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.775 | 12.929 | 17.898 | 94.72 | 90.69 | 90.65 | -619.884 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.779 | 12.774 | 17.377 | 88.07 | 85.58 | 88.20 | -74515.277 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.955 | 12.799 | 17.659 | 87.82 | 85.67 | 88.47 | -616.921 eV | 0.76% | 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.