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) | 25.798 | 6.901 | 17.713 | 90.00 | 106.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.076 | 6.902 | 17.344 | 90.00 | 105.42 | 90.00 | -1976.960 eV | 0.93% | Download CIF |
| MACE-OFF | C2/c (15) | 25.004 | 6.656 | 17.612 | 90.00 | 106.45 | 90.00 | -232344.864 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 25.519 | 6.846 | 17.695 | 90.00 | 106.25 | 90.00 | -1968.857 eV | 0.37% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.749 | 6.857 | 17.423 | 90.00 | 104.86 | 90.00 | -1976.983 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.599 | 6.669 | 17.625 | 90.00 | 105.38 | 90.00 | -232344.815 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.031 | 6.850 | 17.757 | 90.00 | 105.71 | 90.00 | -1968.788 eV | 0.75% | 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.