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) | 6.904 | 7.758 | 8.305 | 71.24 | 87.93 | 84.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.689 | 7.859 | 8.088 | 72.15 | 89.35 | 80.82 | -278.377 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.701 | 7.653 | 8.214 | 70.84 | 88.40 | 85.25 | -40294.986 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.904 | 7.752 | 8.310 | 71.09 | 87.96 | 84.28 | -277.554 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.635 | 7.955 | 8.054 | 107.75 | 90.16 | 101.13 | -278.390 eV | 6.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.710 | 7.713 | 8.156 | 69.89 | 87.68 | 87.63 | -40294.988 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.972 | 7.637 | 8.100 | 69.85 | 86.32 | 87.36 | -277.545 eV | 1.39% | 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.