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) | 14.976 | 14.024 | 22.243 | 90.00 | 124.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.828 | 13.712 | 22.359 | 90.00 | 123.47 | 90.00 | -2546.657 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 14.786 | 13.773 | 21.970 | 90.00 | 124.65 | 90.00 | -274946.530 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 14.955 | 13.993 | 22.217 | 90.00 | 124.19 | 90.00 | -2542.389 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.642 | 13.555 | 22.257 | 90.00 | 122.04 | 90.00 | -2546.561 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.566 | 13.654 | 21.910 | 90.00 | 123.52 | 90.00 | -274946.461 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.791 | 13.845 | 22.218 | 90.00 | 123.39 | 90.00 | -2542.344 eV | 0.51% | 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.