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) | 3.935 | 8.474 | 13.811 | 89.26 | 84.73 | 82.30 | - | - | Download CIF |
| MACE | P-1 (2) | 3.977 | 8.298 | 13.783 | 92.49 | 94.99 | 95.89 | -324.356 eV | 3.06% | Download CIF |
| MACE-OFF | P-1 (2) | 3.885 | 8.397 | 13.769 | 89.81 | 84.84 | 81.69 | -41355.299 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 3.952 | 8.495 | 13.852 | 89.42 | 84.79 | 82.35 | -323.093 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.705 | 8.095 | 12.464 | 86.89 | 89.03 | 77.34 | -324.348 eV | 6.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.365 | 8.069 | 12.957 | 85.10 | 89.51 | 76.15 | -41355.279 kJ/mol | 5.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.586 | 8.219 | 13.081 | 84.39 | 89.13 | 76.96 | -323.036 eV | 5.49% | 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.