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) | 7.310 | 10.931 | 15.380 | 90.00 | 94.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.471 | 10.838 | 15.123 | 90.00 | 93.38 | 90.00 | -821.256 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.246 | 10.827 | 15.379 | 90.00 | 93.38 | 90.00 | -103040.456 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 7.365 | 10.950 | 15.353 | 90.00 | 94.36 | 90.00 | -820.803 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.504 | 10.864 | 15.091 | 90.00 | 92.22 | 90.00 | -821.247 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.559 | 10.793 | 15.128 | 90.00 | 93.73 | 90.00 | -103040.215 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.664 | 10.800 | 15.094 | 90.00 | 93.37 | 90.00 | -820.701 eV | 1.43% | 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.