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) | 7.989 | 8.235 | 10.543 | 102.89 | 109.13 | 91.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.733 | 8.274 | 10.367 | 102.56 | 108.28 | 90.80 | -453.937 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.906 | 7.945 | 10.445 | 111.63 | 102.72 | 92.61 | -58635.489 kJ/mol | 2.42% | Download CIF |
| UMA Best | P-1 (2) | 7.972 | 8.221 | 10.544 | 102.83 | 109.13 | 91.48 | -451.361 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.744 | 8.476 | 10.012 | 78.39 | 72.31 | 89.98 | -453.966 eV | 7.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.880 | 7.960 | 10.442 | 111.45 | 102.82 | 92.40 | -58635.488 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.966 | 8.170 | 10.567 | 102.85 | 109.17 | 91.15 | -451.359 eV | 0.26% | 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.