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) | 7.641 | 7.797 | 8.333 | 99.14 | 90.05 | 103.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.747 | 8.021 | 8.110 | 93.16 | 104.36 | 99.92 | -297.006 eV | 3.38% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.563 | 7.584 | 8.329 | 91.86 | 98.43 | 103.83 | -53255.700 kJ/mol | 2.10% | Download CIF |
| UMA | P-1 (2) | 7.791 | 7.917 | 8.478 | 80.68 | 89.94 | 75.52 | -296.750 eV | 5.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.711 | 7.872 | 8.291 | 107.06 | 99.07 | 99.25 | -297.134 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.602 | 8.007 | 8.173 | 101.50 | 105.93 | 96.69 | -53255.567 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.020 | 8.072 | 8.474 | 100.08 | 108.46 | 96.45 | -296.743 eV | 4.15% | 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.