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) | 7.786 | 7.894 | 16.130 | 81.98 | 77.61 | 80.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.865 | 8.026 | 15.518 | 78.69 | 84.66 | 81.17 | -667.619 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 7.619 | 7.757 | 15.821 | 76.91 | 81.91 | 81.07 | -68654.983 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 7.856 | 7.922 | 16.204 | 82.03 | 77.25 | 80.38 | -664.820 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.044 | 8.566 | 14.552 | 79.42 | 83.62 | 80.21 | -667.752 eV | 4.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.507 | 7.803 | 15.907 | 76.00 | 82.12 | 80.75 | -68654.990 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.794 | 7.803 | 16.585 | 102.78 | 92.52 | 99.66 | -664.751 eV | 5.78% | 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.