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 | C2/c (15) | 21.468 | 5.865 | 8.254 | 90.00 | 95.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.962 | 5.527 | 8.526 | 90.00 | 94.04 | 90.00 | -747.839 eV | 2.79% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.887 | 5.744 | 8.146 | 90.00 | 93.35 | 90.00 | -74451.512 kJ/mol | 1.06% | Download CIF |
| UMA | C2/c (15) | 22.149 | 5.868 | 8.709 | 90.00 | 92.40 | 90.00 | -744.536 eV | 1.72% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.758 | 5.538 | 8.627 | 90.00 | 92.38 | 90.00 | -747.783 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.645 | 5.679 | 8.560 | 90.00 | 96.43 | 90.00 | -74451.258 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.961 | 5.757 | 8.888 | 90.00 | 94.28 | 90.00 | -744.464 eV | 2.06% | 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.