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) | 7.365 | 16.787 | 14.600 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.163 | 16.565 | 14.084 | 90.00 | 96.26 | 90.00 | -1119.637 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.254 | 16.321 | 14.083 | 90.00 | 98.10 | 90.00 | -141002.534 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.337 | 16.643 | 14.504 | 90.00 | 98.21 | 90.00 | -1116.567 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.938 | 16.978 | 13.991 | 90.00 | 106.34 | 90.00 | -1119.925 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.088 | 17.209 | 13.990 | 90.00 | 105.66 | 90.00 | -141002.349 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.186 | 17.222 | 14.227 | 90.00 | 105.15 | 90.00 | -1116.475 eV | 1.97% | 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.