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) | 5.799 | 17.209 | 12.813 | 90.00 | 90.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.721 | 16.711 | 12.426 | 90.00 | 91.66 | 90.00 | -847.707 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.716 | 16.536 | 12.529 | 90.00 | 91.89 | 90.00 | -101298.930 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 5.785 | 17.166 | 12.771 | 90.00 | 90.46 | 90.00 | -844.163 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.843 | 16.687 | 12.299 | 90.00 | 91.02 | 90.00 | -847.737 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.819 | 16.555 | 12.417 | 90.00 | 92.01 | 90.00 | -101298.912 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.876 | 17.006 | 12.693 | 90.00 | 90.26 | 90.00 | -844.095 eV | 0.63% | 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.