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) | 7.188 | 22.804 | 8.042 | 90.00 | 109.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.960 | 22.348 | 7.783 | 90.00 | 113.28 | 90.00 | -860.144 eV | 1.71% | Download CIF |
| MACE-OFF | P21 (4) | 6.955 | 22.667 | 7.953 | 90.00 | 109.45 | 90.00 | -113147.741 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21 (4) | 7.153 | 22.657 | 8.023 | 90.00 | 110.24 | 90.00 | -856.175 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 6.988 | 22.063 | 7.910 | 90.00 | 106.92 | 90.00 | -859.404 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.952 | 22.324 | 7.921 | 90.00 | 106.36 | 90.00 | -113146.954 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 7.185 | 22.553 | 8.067 | 90.00 | 108.00 | 90.00 | -855.113 eV | 0.42% | 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.