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) | 6.280 | 7.560 | 18.350 | 83.97 | 85.62 | 82.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.220 | 7.479 | 18.301 | 83.03 | 85.07 | 83.35 | -559.666 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 4.791 | 7.866 | 17.807 | 98.23 | 93.84 | 90.08 | -63757.515 kJ/mol | 7.88% | Download CIF |
| UMA Best | P-1 (2) | 6.276 | 7.554 | 18.337 | 84.02 | 85.62 | 82.85 | -558.465 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.127 | 7.451 | 18.692 | 79.64 | 83.92 | 83.30 | -559.690 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.003 | 7.288 | 18.232 | 84.94 | 86.44 | 84.20 | -64393.033 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.219 | 7.544 | 18.396 | 83.95 | 86.08 | 83.83 | -558.410 eV | 0.38% | 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.