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) | 9.375 | 12.814 | 12.985 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.132 | 12.612 | 12.409 | 90.00 | 100.96 | 90.00 | -987.678 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 8.737 | 12.271 | 12.658 | 90.00 | 102.58 | 90.00 | -111015.302 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 9.324 | 12.645 | 12.908 | 90.00 | 100.86 | 90.00 | -984.507 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.159 | 12.581 | 12.386 | 90.00 | 100.91 | 90.00 | -987.687 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.136 | 12.303 | 12.537 | 90.00 | 99.48 | 90.00 | -112155.988 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.349 | 12.586 | 12.848 | 90.00 | 100.34 | 90.00 | -984.457 eV | 0.58% | 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.