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) | 11.100 | 8.126 | 17.853 | 90.00 | 100.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.051 | 7.948 | 19.841 | 90.00 | 100.06 | 90.00 | -1026.957 eV | 3.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.243 | 7.992 | 17.822 | 90.00 | 99.58 | 90.00 | -160465.766 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 11.144 | 8.181 | 17.918 | 90.00 | 100.15 | 90.00 | -1019.975 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.050 | 7.950 | 19.839 | 90.00 | 100.06 | 90.00 | -1026.957 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.700 | 8.035 | 17.010 | 90.00 | 100.01 | 90.00 | -160465.692 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.749 | 8.221 | 17.111 | 90.00 | 100.88 | 90.00 | -1019.851 eV | 1.94% | 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.