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 | Pna21 (33) | 9.935 | 10.075 | 11.968 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.880 | 10.029 | 11.927 | 90.00 | 90.00 | 90.00 | -771.494 eV | 0.23% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.016 | 10.463 | 11.224 | 90.00 | 90.00 | 90.00 | -103346.722 kJ/mol | 1.81% | Download CIF |
| UMA Best | Pna21 (33) | 9.967 | 10.112 | 11.998 | 90.00 | 90.00 | 90.00 | -770.082 eV | 0.16% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.750 | 10.049 | 11.948 | 90.00 | 90.00 | 90.00 | -771.449 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.963 | 10.440 | 11.280 | 90.00 | 90.00 | 90.00 | -103346.728 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.880 | 10.301 | 11.946 | 90.00 | 90.00 | 90.00 | -770.010 eV | 0.49% | 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.