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) | 9.334 | 10.168 | 15.402 | 90.00 | 107.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.262 | 10.014 | 15.236 | 90.00 | 107.73 | 90.00 | -940.737 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 9.024 | 10.137 | 15.376 | 90.00 | 108.14 | 90.00 | -120111.092 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 9.339 | 10.171 | 15.408 | 90.00 | 107.58 | 90.00 | -936.375 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.194 | 10.069 | 15.200 | 90.00 | 108.65 | 90.00 | -940.737 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.757 | 10.440 | 15.393 | 90.00 | 110.82 | 90.00 | -120111.120 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.991 | 10.542 | 15.565 | 90.00 | 110.54 | 90.00 | -936.097 eV | 1.68% | 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.