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) | 28.292 | 12.069 | 15.077 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.344 | 11.759 | 14.925 | 90.00 | 117.38 | 90.00 | -2907.703 eV | 0.64% | Download CIF |
| MACE-OFF | C2/c (15) | 27.765 | 11.902 | 14.801 | 90.00 | 116.16 | 90.00 | -321095.354 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 28.297 | 12.072 | 15.079 | 90.00 | 117.47 | 90.00 | -2896.306 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.315 | 11.808 | 15.036 | 90.00 | 115.32 | 90.00 | -2907.922 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.729 | 11.723 | 14.746 | 90.00 | 116.74 | 90.00 | -321095.146 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.213 | 12.110 | 15.289 | 90.00 | 115.11 | 90.00 | -2896.033 eV | 1.14% | 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.