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) | 6.165 | 10.527 | 19.647 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.002 | 10.295 | 19.696 | 90.00 | 92.03 | 90.00 | -975.690 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 5.926 | 9.822 | 19.379 | 90.00 | 93.52 | 90.00 | -83794.005 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 6.122 | 10.452 | 19.625 | 90.00 | 92.38 | 90.00 | -969.742 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.062 | 10.261 | 19.578 | 90.00 | 92.59 | 90.00 | -975.614 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.947 | 9.836 | 19.424 | 90.00 | 93.49 | 90.00 | -83793.982 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.175 | 10.366 | 19.598 | 90.00 | 92.68 | 90.00 | -969.722 eV | 0.33% | 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.