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) | 27.258 | 8.632 | 13.642 | 90.00 | 111.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.085 | 8.437 | 13.236 | 90.00 | 110.12 | 90.00 | -1909.930 eV | 1.76% | Download CIF |
| MACE-OFF | C2/c (15) | 26.602 | 8.559 | 13.212 | 90.00 | 108.75 | 90.00 | -287924.683 kJ/mol | 1.37% | Download CIF |
| UMA Best | C2/c (15) | 27.297 | 8.638 | 13.653 | 90.00 | 111.97 | 90.00 | -1899.632 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.865 | 8.488 | 13.184 | 90.00 | 109.17 | 90.00 | -1909.933 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.871 | 8.721 | 12.859 | 90.00 | 105.86 | 90.00 | -287925.602 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.333 | 8.600 | 13.811 | 90.00 | 112.32 | 90.00 | -1899.611 eV | 0.34% | 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.