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 | P212121 (19) | 10.983 | 12.390 | 23.312 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.881 | 12.332 | 22.909 | 90.00 | 90.00 | 90.00 | -2045.894 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 10.842 | 12.393 | 23.251 | 90.00 | 90.00 | 90.00 | -234513.085 kJ/mol | 0.26% | Download CIF |
| UMA Best | P212121 (19) | 10.985 | 12.393 | 23.317 | 90.00 | 90.00 | 90.00 | -2036.571 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.721 | 12.353 | 22.350 | 90.00 | 90.00 | 90.00 | -2046.078 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.795 | 12.259 | 22.863 | 90.00 | 90.00 | 90.00 | -234513.172 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.958 | 12.424 | 23.076 | 90.00 | 90.00 | 90.00 | -2036.422 eV | 0.25% | 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.