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) | 5.825 | 27.506 | 14.986 | 90.00 | 90.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.897 | 26.890 | 15.237 | 90.00 | 90.26 | 90.00 | -1762.371 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 5.915 | 27.362 | 14.186 | 90.00 | 90.15 | 90.00 | -210134.719 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 5.810 | 27.443 | 15.242 | 90.00 | 90.20 | 90.00 | -1759.950 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.633 | 27.601 | 14.439 | 90.00 | 91.46 | 90.00 | -1759.951 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.800 | 27.820 | 13.386 | 90.00 | 91.68 | 90.00 | -210131.809 kJ/mol | 4.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.673 | 27.642 | 14.585 | 90.00 | 91.30 | 90.00 | -1757.006 eV | 3.06% | 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.