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) | 9.895 | 16.692 | 10.271 | 90.00 | 114.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.845 | 17.286 | 10.223 | 90.00 | 116.99 | 90.00 | -1020.320 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.902 | 16.568 | 10.177 | 90.00 | 114.76 | 90.00 | -127966.906 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 9.908 | 16.715 | 10.284 | 90.00 | 115.03 | 90.00 | -1021.031 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.202 | 19.602 | 9.054 | 90.00 | 109.67 | 90.00 | -1020.009 eV | 6.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.274 | 18.584 | 9.126 | 90.00 | 108.95 | 90.00 | -127966.640 kJ/mol | 5.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.275 | 19.178 | 9.210 | 90.00 | 108.96 | 90.00 | -1020.677 eV | 5.80% | 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.