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) | 20.258 | 9.984 | 19.207 | 90.00 | 98.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.898 | 9.868 | 19.133 | 90.00 | 100.94 | 90.00 | -2559.680 eV | 0.75% | Download CIF |
| MACE-OFF | C2/c (15) | 20.148 | 9.912 | 18.844 | 90.00 | 98.54 | 90.00 | -263113.729 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2/c (15) | 20.261 | 9.985 | 19.209 | 90.00 | 98.83 | 90.00 | -2547.589 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.903 | 9.875 | 19.123 | 90.00 | 101.04 | 90.00 | -2559.670 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.854 | 9.762 | 18.762 | 90.00 | 98.63 | 90.00 | -263113.910 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.152 | 9.886 | 19.159 | 90.00 | 98.82 | 90.00 | -2547.426 eV | 0.29% | 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.