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 (4) | 9.749 | 7.310 | 10.655 | 90.00 | 113.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.571 | 7.142 | 10.703 | 90.00 | 115.85 | 90.00 | -468.620 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 9.400 | 7.217 | 10.679 | 90.00 | 115.89 | 90.00 | -63223.371 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 9.586 | 7.281 | 10.634 | 90.00 | 113.31 | 90.00 | -466.663 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 9.561 | 7.121 | 10.773 | 90.00 | 116.25 | 90.00 | -468.623 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.444 | 7.100 | 10.783 | 90.00 | 114.56 | 90.00 | -63223.299 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 9.556 | 7.205 | 10.830 | 90.00 | 113.74 | 90.00 | -466.611 eV | 0.88% | 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.