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) | 9.587 | 19.598 | 7.628 | 90.00 | 111.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.764 | 19.526 | 7.384 | 90.00 | 111.11 | 90.00 | -885.295 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 9.395 | 19.069 | 7.482 | 90.00 | 109.51 | 90.00 | -106006.629 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 9.577 | 19.725 | 7.602 | 90.00 | 110.92 | 90.00 | -880.585 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.737 | 19.802 | 7.315 | 90.00 | 111.65 | 90.00 | -885.384 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.338 | 18.929 | 7.506 | 90.00 | 109.59 | 90.00 | -106006.674 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.564 | 19.446 | 7.649 | 90.00 | 111.32 | 90.00 | -880.418 eV | 0.21% | 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.