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) | 10.129 | 13.204 | 15.803 | 90.00 | 97.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.024 | 13.054 | 15.727 | 90.00 | 97.88 | 90.00 | -1411.483 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.867 | 13.153 | 15.407 | 90.00 | 95.52 | 90.00 | -170195.031 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.132 | 13.210 | 15.806 | 90.00 | 97.06 | 90.00 | -1402.576 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.093 | 13.057 | 15.829 | 90.00 | 99.35 | 90.00 | -1411.521 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.984 | 13.101 | 15.629 | 90.00 | 98.88 | 90.00 | -170194.783 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.198 | 13.276 | 15.918 | 90.00 | 99.03 | 90.00 | -1402.259 eV | 0.51% | 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.