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) | 8.790 | 11.962 | 13.724 | 86.27 | 88.66 | 78.62 | - | - | Download CIF |
| MACE | P-1 (2) | 8.673 | 11.420 | 12.860 | 87.93 | 89.94 | 79.15 | -927.160 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 8.645 | 11.462 | 13.359 | 86.21 | 87.79 | 79.57 | -105309.881 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 8.786 | 11.847 | 13.661 | 86.69 | 88.69 | 78.57 | -919.856 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.553 | 11.508 | 12.921 | 91.66 | 91.51 | 99.99 | -927.172 eV | 4.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.535 | 11.540 | 13.475 | 85.20 | 87.95 | 78.44 | -105309.788 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.661 | 11.900 | 13.859 | 85.76 | 89.02 | 77.60 | -919.761 eV | 0.67% | 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.