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) | 13.211 | 13.940 | 14.845 | 79.75 | 71.21 | 78.77 | - | - | Download CIF |
| MACE Best | P-1 (2) | 13.199 | 13.935 | 14.845 | 79.97 | 71.52 | 78.61 | -1745.133 eV | 0.08% | Download CIF |
| MACE-OFF | P-1 (2) | 12.948 | 13.586 | 14.491 | 80.47 | 72.77 | 78.46 | -186589.017 kJ/mol | 1.39% | Download CIF |
| UMA | P-1 (2) | 13.217 | 14.098 | 14.937 | 79.56 | 71.26 | 78.55 | -1745.087 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.474 | 13.949 | 14.140 | 93.39 | 99.36 | 101.99 | -872.461 eV | 15.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.524 | 13.652 | 13.880 | 94.36 | 99.90 | 101.24 | -93294.464 kJ/mol | 15.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.592 | 14.038 | 14.208 | 95.70 | 97.50 | 101.25 | -872.567 eV | 15.17% | 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.