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) | 6.607 | 9.600 | 10.176 | 91.47 | 94.47 | 94.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.448 | 9.303 | 10.193 | 90.29 | 94.42 | 94.90 | -439.749 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.515 | 9.218 | 9.868 | 90.29 | 93.16 | 95.67 | -46893.809 kJ/mol | 1.76% | Download CIF |
| UMA Best | P-1 (2) | 6.601 | 9.602 | 10.177 | 91.39 | 94.44 | 94.23 | -439.195 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.228 | 9.413 | 10.265 | 93.81 | 91.59 | 94.91 | -439.668 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.285 | 9.329 | 10.224 | 94.01 | 90.85 | 95.71 | -46893.758 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.331 | 9.539 | 10.404 | 94.64 | 91.85 | 94.55 | -439.174 eV | 1.74% | 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.