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) | 3.742 | 18.114 | 18.692 | 114.77 | 90.33 | 94.61 | - | - | Download CIF |
| MACE | P-1 (2) | 3.717 | 18.067 | 18.575 | 65.67 | 89.34 | 84.15 | -760.018 eV | 5.87% | Download CIF |
| MACE-OFF | P-1 (2) | 3.720 | 18.017 | 18.579 | 114.29 | 90.73 | 94.85 | -111207.337 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 3.713 | 17.976 | 18.583 | 114.65 | 90.43 | 94.66 | -757.979 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.677 | 18.449 | 18.799 | 117.07 | 92.16 | 93.56 | -759.812 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.592 | 18.662 | 18.894 | 117.70 | 91.19 | 94.48 | -111207.075 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.648 | 18.564 | 18.812 | 117.56 | 91.00 | 94.84 | -757.829 eV | 1.28% | 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.