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) | 9.904 | 25.107 | 6.792 | 90.00 | 91.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.409 | 24.608 | 7.151 | 90.00 | 94.12 | 90.00 | -1192.114 eV | 2.29% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.869 | 25.069 | 6.729 | 90.00 | 92.16 | 90.00 | -130749.082 kJ/mol | 0.30% | Download CIF |
| UMA | P21/c (14) | 9.903 | 25.077 | 6.925 | 90.00 | 91.35 | 90.00 | -1188.448 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.325 | 24.775 | 7.178 | 90.00 | 97.14 | 90.00 | -1191.895 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.610 | 25.019 | 6.902 | 90.00 | 94.69 | 90.00 | -130749.230 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.812 | 25.079 | 7.174 | 90.00 | 95.51 | 90.00 | -1188.359 eV | 1.48% | 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.