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) | 30.412 | 6.933 | 14.936 | 90.00 | 111.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.851 | 6.923 | 14.655 | 90.00 | 110.37 | 90.00 | -1953.610 eV | 0.77% | Download CIF |
| MACE-OFF | C2/c (15) | 29.728 | 6.683 | 14.923 | 90.00 | 111.30 | 90.00 | -264658.980 kJ/mol | 1.03% | Download CIF |
| UMA Best | C2/c (15) | 30.446 | 6.927 | 14.923 | 90.00 | 111.74 | 90.00 | -1948.101 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.846 | 6.920 | 14.654 | 90.00 | 110.36 | 90.00 | -1953.611 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.994 | 6.618 | 14.742 | 90.00 | 110.39 | 90.00 | -264658.975 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.448 | 6.838 | 14.742 | 90.00 | 110.27 | 90.00 | -1947.716 eV | 0.60% | 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.