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) | 9.643 | 12.452 | 13.660 | 68.34 | 74.40 | 69.65 | - | - | Download CIF |
| MACE | P-1 (2) | 9.658 | 12.038 | 13.408 | 69.51 | 74.32 | 69.78 | -930.955 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 9.460 | 12.012 | 13.172 | 69.09 | 74.86 | 71.30 | -111245.755 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 9.615 | 12.413 | 13.616 | 68.55 | 74.41 | 69.90 | -928.513 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.808 | 12.169 | 13.102 | 69.75 | 73.90 | 68.93 | -930.965 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.510 | 12.125 | 12.931 | 69.16 | 75.47 | 71.65 | -111245.770 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.735 | 12.472 | 13.069 | 69.52 | 75.26 | 70.62 | -928.482 eV | 1.19% | 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.