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) | 22.854 | 9.015 | 13.197 | 90.00 | 96.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.733 | 9.161 | 13.013 | 90.00 | 101.08 | 90.00 | -1750.391 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 22.666 | 9.008 | 12.474 | 90.00 | 98.62 | 90.00 | -186968.453 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 22.851 | 9.010 | 13.195 | 90.00 | 96.31 | 90.00 | -1745.965 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.707 | 9.145 | 13.035 | 90.00 | 100.79 | 90.00 | -1750.375 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.880 | 8.962 | 12.504 | 90.00 | 98.33 | 90.00 | -186968.394 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.149 | 8.933 | 12.917 | 90.00 | 97.93 | 90.00 | -1745.614 eV | 0.88% | 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.