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) | 7.804 | 7.091 | 12.342 | 90.00 | 101.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.258 | 6.993 | 11.855 | 90.00 | 102.82 | 90.00 | -437.773 eV | 1.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.724 | 7.137 | 12.144 | 90.00 | 101.48 | 90.00 | -57685.767 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21 (4) | 7.815 | 7.107 | 12.351 | 90.00 | 101.78 | 90.00 | -435.849 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.357 | 7.002 | 12.181 | 90.00 | 108.85 | 90.00 | -437.735 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.849 | 7.241 | 12.191 | 90.00 | 108.72 | 90.00 | -57685.761 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 7.962 | 7.275 | 12.478 | 90.00 | 108.31 | 90.00 | -435.803 eV | 1.56% | 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.