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) | 8.757 | 8.829 | 13.947 | 90.00 | 127.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.671 | 8.630 | 13.681 | 90.00 | 127.67 | 90.00 | -587.848 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.967 | 8.438 | 13.838 | 90.00 | 129.55 | 90.00 | -74381.929 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.759 | 8.838 | 13.953 | 90.00 | 127.47 | 90.00 | -584.379 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.912 | 8.651 | 13.717 | 90.00 | 129.43 | 90.00 | -587.876 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.678 | 8.718 | 13.522 | 90.00 | 127.78 | 90.00 | -74381.878 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.427 | 9.324 | 13.459 | 90.00 | 127.33 | 90.00 | -584.345 eV | 2.16% | 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.