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 | P-1 (2) | 4.933 | 18.312 | 19.166 | 103.21 | 97.38 | 90.02 | - | - | Download CIF |
| MACE | P-1 (2) | 5.618 | 16.157 | 18.076 | 94.11 | 98.94 | 90.00 | -1146.823 eV | 6.21% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.986 | 18.411 | 18.950 | 101.80 | 97.56 | 90.00 | -135075.010 kJ/mol | 0.61% | Download CIF |
| UMA | P-1 (2) | 4.946 | 18.800 | 19.036 | 99.84 | 90.00 | 97.56 | -1142.787 eV | 2.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.746 | 5.260 | 17.257 | 90.00 | 100.69 | 90.00 | -2292.886 eV | 122.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 37.001 | 5.141 | 17.207 | 90.00 | 96.61 | 90.00 | -135075.443 kJ/mol | 123.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.905 | 5.375 | 17.355 | 90.00 | 98.11 | 90.00 | -1142.935 eV | 122.67% | 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.