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) | 6.630 | 9.289 | 10.983 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.435 | 9.325 | 10.855 | 90.00 | 108.19 | 90.00 | -405.150 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.442 | 9.004 | 10.761 | 90.00 | 103.37 | 90.00 | -75218.976 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 6.641 | 9.304 | 10.997 | 90.00 | 104.82 | 90.00 | -404.655 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.529 | 7.249 | 11.712 | 90.00 | 97.87 | 90.00 | -404.287 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.424 | 7.251 | 11.573 | 90.00 | 99.12 | 90.00 | -75218.601 kJ/mol | 7.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.471 | 7.659 | 12.030 | 90.00 | 99.19 | 90.00 | -404.113 eV | 7.15% | 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.