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) | 12.994 | 5.707 | 21.896 | 90.00 | 124.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.907 | 5.452 | 21.484 | 90.00 | 121.18 | 90.00 | -893.919 eV | 1.50% | Download CIF |
| MACE-OFF Best | P21/c (14) | 12.811 | 5.699 | 21.630 | 90.00 | 124.94 | 90.00 | -99257.937 kJ/mol | 0.48% | Download CIF |
| UMA | P21/c (14) | 13.176 | 5.672 | 22.337 | 90.00 | 125.70 | 90.00 | -889.445 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.131 | 5.558 | 19.890 | 90.00 | 117.79 | 90.00 | -894.048 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.031 | 5.848 | 19.446 | 90.00 | 115.09 | 90.00 | -99257.669 kJ/mol | 4.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.477 | 5.907 | 20.145 | 90.00 | 116.49 | 90.00 | -889.095 eV | 3.34% | 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.