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 | P21212 (18) | 11.030 | 11.834 | 8.985 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 10.801 | 11.389 | 8.937 | 90.00 | 90.00 | 90.00 | -748.744 eV | 1.06% | Download CIF |
| MACE-OFF | P21212 (18) | 11.050 | 11.237 | 8.873 | 90.00 | 90.00 | 90.00 | -132596.045 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21212 (18) | 11.094 | 11.865 | 9.013 | 90.00 | 90.00 | 90.00 | -746.881 eV | 0.19% | Download CIF |
| GAFF+MACE | P21212 (18) | 10.931 | 11.184 | 9.360 | 90.00 | 90.00 | 90.00 | -748.608 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 11.047 | 11.241 | 8.873 | 90.00 | 90.00 | 90.00 | -132596.045 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21212 (18) | 11.146 | 11.884 | 8.995 | 90.00 | 90.00 | 90.00 | -746.879 eV | 0.26% | 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.