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 (4) | 6.771 | 8.917 | 20.339 | 90.00 | 92.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.521 | 8.629 | 20.134 | 90.00 | 91.91 | 90.00 | -799.880 eV | 1.38% | Download CIF |
| MACE-OFF | P21 (4) | 6.539 | 8.632 | 19.788 | 90.00 | 90.78 | 90.00 | -89231.069 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 6.724 | 8.826 | 20.165 | 90.00 | 92.10 | 90.00 | -797.208 eV | 0.46% | Download CIF |
| GAFF+MACE | P21 (4) | 6.592 | 8.375 | 20.524 | 90.00 | 94.20 | 90.00 | -799.879 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.634 | 8.416 | 20.441 | 90.00 | 94.03 | 90.00 | -89230.914 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 6.753 | 8.557 | 20.787 | 90.00 | 94.58 | 90.00 | -797.092 eV | 1.28% | 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.