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) | 7.084 | 14.536 | 16.076 | 71.25 | 78.02 | 84.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.108 | 14.718 | 15.757 | 76.60 | 79.61 | 87.09 | -1069.549 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.011 | 14.343 | 15.727 | 71.97 | 77.87 | 83.79 | -122753.219 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 7.096 | 14.584 | 16.089 | 71.28 | 78.03 | 84.15 | -1064.339 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.049 | 14.710 | 15.868 | 75.01 | 77.82 | 88.25 | -1069.317 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.955 | 14.235 | 15.695 | 105.19 | 102.21 | 95.97 | -122753.248 kJ/mol | 7.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.047 | 14.557 | 16.003 | 105.50 | 99.88 | 97.04 | -1064.232 eV | 6.57% | 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.