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) | 9.636 | 9.789 | 15.816 | 72.93 | 83.44 | 64.66 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.676 | 9.926 | 15.387 | 77.45 | 77.83 | 61.82 | -804.741 eV | 1.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.907 | 9.317 | 14.823 | 76.29 | 79.21 | 74.02 | -96348.847 kJ/mol | 6.41% | Download CIF |
| UMA | P-1 (2) | 9.684 | 9.752 | 16.001 | 84.27 | 74.23 | 64.44 | -799.938 eV | 2.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.648 | 9.651 | 15.241 | 83.76 | 76.15 | 62.64 | -804.246 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.227 | 9.533 | 15.408 | 81.61 | 73.91 | 66.58 | -97138.959 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.727 | 9.752 | 15.701 | 82.85 | 73.47 | 64.47 | -799.999 eV | 2.20% | 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.