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) | 3.888 | 21.620 | 15.313 | 90.00 | 97.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.734 | 22.349 | 15.221 | 90.00 | 99.18 | 90.00 | -854.160 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 3.655 | 21.177 | 13.578 | 90.00 | 90.17 | 90.00 | -102733.385 kJ/mol | 3.95% | Download CIF |
| UMA Best | P21/c (14) | 3.902 | 21.665 | 15.361 | 90.00 | 98.22 | 90.00 | -850.930 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.836 | 21.765 | 15.260 | 90.00 | 95.27 | 90.00 | -854.001 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.763 | 21.081 | 15.228 | 90.00 | 95.53 | 90.00 | -103590.256 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.943 | 21.590 | 15.298 | 90.00 | 96.18 | 90.00 | -850.779 eV | 0.43% | 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.