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) | 14.103 | 7.414 | 12.721 | 90.00 | 111.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.697 | 7.332 | 12.032 | 90.00 | 109.98 | 90.00 | -781.890 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.749 | 7.039 | 12.406 | 90.00 | 112.20 | 90.00 | -80890.936 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 13.962 | 7.380 | 12.622 | 90.00 | 111.19 | 90.00 | -780.180 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.500 | 7.337 | 12.067 | 90.00 | 109.63 | 90.00 | -781.848 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.556 | 7.106 | 12.402 | 90.00 | 110.83 | 90.00 | -80890.850 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.673 | 7.309 | 12.704 | 90.00 | 110.49 | 90.00 | -780.070 eV | 0.88% | 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.