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 | P-1 (2) | 8.702 | 9.871 | 13.162 | 90.38 | 108.96 | 97.36 | - | - | Download CIF |
| MACE | P-1 (2) | 8.528 | 9.703 | 12.508 | 84.30 | 71.73 | 80.42 | -717.296 eV | 7.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.457 | 9.939 | 12.855 | 85.06 | 71.79 | 82.20 | -76179.196 kJ/mol | 6.31% | Download CIF |
| UMA Best | P-1 (2) | 8.706 | 9.875 | 13.168 | 90.39 | 108.97 | 97.36 | -713.412 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.526 | 9.658 | 12.444 | 84.81 | 72.80 | 80.51 | -717.288 eV | 7.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.421 | 9.703 | 13.509 | 92.43 | 106.72 | 96.83 | -76178.941 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.574 | 9.808 | 13.799 | 92.85 | 107.17 | 96.10 | -713.114 eV | 1.67% | 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.