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 | P21/c (14) | 6.213 | 13.078 | 9.192 | 90.00 | 105.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.215 | 12.882 | 8.917 | 90.00 | 106.87 | 90.00 | -486.766 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 6.224 | 12.515 | 8.996 | 90.00 | 107.93 | 90.00 | -59194.828 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 6.220 | 13.082 | 9.201 | 90.00 | 105.26 | 90.00 | -483.982 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 6.212 | 12.626 | 8.983 | 90.00 | 108.31 | 90.00 | -486.703 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.222 | 12.483 | 9.158 | 90.00 | 108.73 | 90.00 | -59194.750 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 6.269 | 12.831 | 9.274 | 90.00 | 108.39 | 90.00 | -483.933 eV | 0.91% | 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.