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) | 5.512 | 10.822 | 16.165 | 90.00 | 99.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.498 | 10.736 | 16.076 | 90.00 | 100.56 | 90.00 | -656.759 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 5.444 | 10.782 | 15.789 | 90.00 | 98.25 | 90.00 | -78667.133 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 5.535 | 10.863 | 16.152 | 90.00 | 99.93 | 90.00 | -653.948 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.816 | 10.118 | 16.260 | 90.00 | 102.97 | 90.00 | -656.824 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.156 | 11.262 | 15.611 | 90.00 | 96.53 | 90.00 | -78667.182 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.318 | 11.355 | 15.802 | 90.00 | 96.78 | 90.00 | -653.869 eV | 2.08% | 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.