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) | 21.872 | 10.643 | 7.962 | 90.00 | 97.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.828 | 10.348 | 7.254 | 90.00 | 98.05 | 90.00 | -1193.650 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 21.285 | 10.568 | 7.855 | 90.00 | 95.52 | 90.00 | -149345.356 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 21.877 | 10.645 | 7.963 | 90.00 | 97.57 | 90.00 | -1189.792 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.973 | 10.413 | 7.163 | 90.00 | 97.36 | 90.00 | -1193.654 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.713 | 10.792 | 7.793 | 90.00 | 94.20 | 90.00 | -149345.312 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.702 | 10.864 | 7.798 | 90.00 | 97.39 | 90.00 | -1189.631 eV | 0.84% | 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.