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 | P2/c (13) | 16.927 | 4.524 | 19.673 | 90.00 | 105.83 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 17.400 | 3.956 | 21.608 | 90.00 | 107.56 | 90.00 | -977.385 eV | 4.36% | Download CIF |
| MACE-OFF | P2/c (13) | 16.672 | 4.339 | 19.549 | 90.00 | 105.78 | 90.00 | -109862.186 kJ/mol | 1.04% | Download CIF |
| UMA Best | P2/c (13) | 16.938 | 4.526 | 19.685 | 90.00 | 105.80 | 90.00 | -974.782 eV | 0.03% | Download CIF |
| GAFF+MACE | P2/c (13) | 17.547 | 4.031 | 21.268 | 90.00 | 107.43 | 90.00 | -977.142 eV | 3.93% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 17.293 | 4.116 | 20.702 | 90.00 | 107.92 | 90.00 | -109861.720 kJ/mol | 2.93% | Download CIF |
| GAFF+UMA | P2/c (13) | 17.544 | 4.269 | 20.677 | 90.00 | 107.65 | 90.00 | -974.515 eV | 2.57% | 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.