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) | 6.845 | 8.320 | 14.503 | 95.38 | 96.01 | 107.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.762 | 8.305 | 14.458 | 94.15 | 95.83 | 107.46 | -547.839 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.722 | 8.174 | 14.148 | 95.48 | 95.99 | 107.28 | -60087.749 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 6.848 | 8.328 | 14.511 | 95.36 | 96.04 | 107.22 | -545.612 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.828 | 8.593 | 14.260 | 92.51 | 97.66 | 110.24 | -547.714 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.002 | 8.800 | 13.734 | 94.24 | 99.66 | 113.15 | -60087.594 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.195 | 8.927 | 14.171 | 93.41 | 101.77 | 112.63 | -545.410 eV | 3.66% | 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.