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) | 9.177 | 14.443 | 9.191 | 90.00 | 113.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.777 | 13.843 | 8.917 | 90.00 | 114.14 | 90.00 | -725.426 eV | 1.99% | Download CIF |
| MACE-OFF | P21 (4) | 8.814 | 13.929 | 8.858 | 90.00 | 112.87 | 90.00 | -76259.157 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21 (4) | 8.965 | 14.456 | 9.092 | 90.00 | 112.91 | 90.00 | -722.467 eV | 0.62% | Download CIF |
| GAFF+MACE | P21 (4) | 8.668 | 14.288 | 8.765 | 90.00 | 114.80 | 90.00 | -724.992 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.663 | 14.450 | 8.866 | 90.00 | 114.64 | 90.00 | -76258.959 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 8.814 | 14.577 | 8.983 | 90.00 | 114.21 | 90.00 | -722.385 eV | 1.27% | 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.