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) | 4.997 | 10.429 | 11.378 | 64.81 | 77.94 | 80.05 | - | - | Download CIF |
| MACE | P-1 (2) | 5.002 | 10.244 | 11.084 | 110.20 | 102.70 | 100.14 | -335.771 eV | 9.10% | Download CIF |
| MACE-OFF | P-1 (2) | 4.955 | 9.878 | 10.709 | 67.01 | 79.40 | 80.00 | -45450.714 kJ/mol | 2.34% | Download CIF |
| UMA Best | P-1 (2) | 4.997 | 10.434 | 11.379 | 64.88 | 77.95 | 80.11 | -334.913 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.109 | 10.136 | 10.835 | 108.25 | 103.43 | 100.98 | -335.779 eV | 9.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.020 | 9.795 | 10.592 | 67.56 | 78.47 | 79.84 | -45450.723 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.056 | 10.366 | 10.934 | 66.44 | 77.82 | 79.50 | -334.893 eV | 1.16% | 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.