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) | 6.863 | 18.910 | 12.893 | 90.00 | 101.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.670 | 18.563 | 13.155 | 90.00 | 100.77 | 90.00 | -1113.352 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.760 | 18.031 | 12.407 | 90.00 | 100.32 | 90.00 | -124346.821 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 6.817 | 18.677 | 12.820 | 90.00 | 101.72 | 90.00 | -1111.850 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.788 | 18.643 | 12.882 | 90.00 | 100.12 | 90.00 | -1113.120 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.804 | 18.327 | 12.023 | 90.00 | 99.01 | 90.00 | -124346.767 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.897 | 18.880 | 12.313 | 90.00 | 100.29 | 90.00 | -1111.716 eV | 1.00% | 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.