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) | 10.857 | 9.055 | 18.326 | 90.00 | 125.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.175 | 9.276 | 17.465 | 90.00 | 119.63 | 90.00 | -1011.796 eV | 4.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.230 | 8.062 | 17.309 | 90.00 | 125.98 | 90.00 | -101001.145 kJ/mol | 3.77% | Download CIF |
| UMA | P21/c (14) | 10.535 | 9.310 | 18.487 | 90.00 | 124.56 | 90.00 | -1005.189 eV | 1.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.228 | 9.242 | 17.364 | 90.00 | 124.23 | 90.00 | -1010.462 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.669 | 9.187 | 18.016 | 90.00 | 126.27 | 90.00 | -102344.433 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.998 | 9.158 | 18.441 | 90.00 | 126.58 | 90.00 | -1005.026 eV | 0.63% | 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.