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) | 5.707 | 5.016 | 19.655 | 90.00 | 100.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.590 | 4.906 | 21.470 | 90.00 | 99.97 | 90.00 | -345.057 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 5.715 | 5.206 | 18.476 | 90.00 | 103.88 | 90.00 | -54255.954 kJ/mol | 2.01% | Download CIF |
| UMA Best | P21/c (14) | 5.755 | 5.037 | 19.937 | 90.00 | 99.95 | 90.00 | -344.088 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.433 | 3.767 | 24.059 | 90.00 | 96.99 | 90.00 | -344.898 eV | 10.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.768 | 3.596 | 20.408 | 90.00 | 96.44 | 90.00 | -54255.858 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.411 | 4.090 | 21.844 | 90.00 | 92.15 | 90.00 | -344.000 eV | 7.72% | 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.