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 | P1 (1) | 7.500 | 10.984 | 12.966 | 79.53 | 87.36 | 75.61 | - | - | Download CIF |
| MACE | P1 (1) | 7.512 | 10.862 | 12.739 | 79.06 | 87.50 | 74.81 | -664.372 eV | 0.64% | Download CIF |
| MACE-OFF | P1 (1) | 7.357 | 10.869 | 12.733 | 79.03 | 87.64 | 76.25 | -78935.162 kJ/mol | 0.92% | Download CIF |
| UMA Best | P1 (1) | 7.505 | 10.998 | 12.973 | 79.52 | 87.38 | 75.63 | -661.136 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 7.578 | 10.918 | 12.594 | 78.91 | 87.81 | 73.81 | -664.360 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.362 | 10.838 | 12.783 | 79.07 | 88.10 | 75.96 | -78935.148 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P1 (1) | 7.525 | 11.014 | 12.951 | 79.43 | 87.91 | 75.73 | -661.122 eV | 0.19% | 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.