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) | 7.762 | 13.253 | 11.381 | 90.00 | 117.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.303 | 12.782 | 11.570 | 90.00 | 119.92 | 90.00 | -625.688 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.830 | 13.139 | 10.855 | 90.00 | 117.15 | 90.00 | -121860.545 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.804 | 13.386 | 11.527 | 90.00 | 117.10 | 90.00 | -628.493 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.576 | 10.767 | 14.135 | 90.00 | 123.89 | 90.00 | -625.658 eV | 9.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.758 | 11.760 | 12.552 | 90.00 | 116.89 | 90.00 | -121860.359 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.995 | 10.955 | 14.488 | 90.00 | 120.68 | 90.00 | -628.141 eV | 8.25% | 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.