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) | 5.788 | 15.477 | 25.053 | 90.00 | 94.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.739 | 14.897 | 25.032 | 90.00 | 94.58 | 90.00 | -1511.648 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 5.529 | 15.456 | 24.551 | 90.00 | 91.71 | 90.00 | -136469.954 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 5.790 | 15.486 | 25.056 | 90.00 | 94.83 | 90.00 | -1507.007 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.338 | 15.318 | 26.132 | 90.00 | 90.11 | 90.00 | -1511.255 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.271 | 15.712 | 25.485 | 90.00 | 92.19 | 90.00 | -136469.882 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.442 | 15.723 | 25.544 | 90.00 | 90.45 | 90.00 | -1506.865 eV | 2.00% | 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.