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) | 10.187 | 13.904 | 12.913 | 90.00 | 116.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.815 | 14.084 | 12.540 | 90.00 | 119.57 | 90.00 | -1011.093 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 10.111 | 13.691 | 12.653 | 90.00 | 115.29 | 90.00 | -176328.814 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.279 | 14.048 | 12.983 | 90.00 | 116.84 | 90.00 | -998.176 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.922 | 13.876 | 12.526 | 90.00 | 119.92 | 90.00 | -1010.550 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.825 | 13.658 | 12.793 | 90.00 | 122.95 | 90.00 | -176328.719 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.963 | 13.920 | 12.989 | 90.00 | 122.85 | 90.00 | -997.642 eV | 1.96% | 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.