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) | 10.088 | 10.917 | 13.343 | 78.34 | 84.72 | 82.84 | - | - | Download CIF |
| MACE | P-1 (2) | 10.184 | 10.905 | 13.309 | 78.55 | 84.73 | 82.60 | -1004.164 eV | 0.26% | Download CIF |
| MACE-OFF | P-1 (2) | 9.886 | 10.736 | 12.838 | 79.04 | 85.03 | 83.30 | -84060.607 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 10.094 | 10.926 | 13.349 | 78.35 | 84.73 | 82.86 | -998.135 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.991 | 11.043 | 13.362 | 79.77 | 85.93 | 82.28 | -1004.085 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.656 | 10.964 | 13.104 | 80.11 | 85.96 | 82.69 | -84060.437 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.957 | 11.049 | 13.372 | 79.91 | 86.07 | 82.17 | -998.094 eV | 0.79% | 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.