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) | 8.356 | 21.620 | 8.153 | 90.00 | 105.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.963 | 21.660 | 7.984 | 90.00 | 102.87 | 90.00 | -945.426 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.074 | 20.968 | 8.108 | 90.00 | 106.98 | 90.00 | -103810.429 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 8.360 | 21.625 | 8.157 | 90.00 | 105.58 | 90.00 | -943.365 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.954 | 21.610 | 7.995 | 90.00 | 102.67 | 90.00 | -945.430 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.181 | 20.837 | 8.177 | 90.00 | 108.08 | 90.00 | -103810.415 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.265 | 21.381 | 8.223 | 90.00 | 107.25 | 90.00 | -943.352 eV | 0.66% | 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.