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) | 8.807 | 9.263 | 11.790 | 90.00 | 101.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.753 | 9.071 | 12.502 | 90.00 | 98.20 | 90.00 | -608.285 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.532 | 9.312 | 11.718 | 90.00 | 102.42 | 90.00 | -115996.318 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 8.940 | 9.379 | 11.902 | 90.00 | 101.69 | 90.00 | -605.261 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.734 | 9.037 | 12.626 | 90.00 | 97.78 | 90.00 | -608.271 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.488 | 9.362 | 11.720 | 90.00 | 102.97 | 90.00 | -115996.322 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.933 | 9.485 | 11.793 | 90.00 | 102.36 | 90.00 | -605.214 eV | 0.71% | 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.