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) | 9.566 | 9.674 | 10.988 | 83.16 | 72.65 | 74.89 | - | - | Download CIF |
| MACE | P-1 (2) | 9.478 | 10.075 | 10.797 | 81.41 | 71.99 | 72.74 | -616.117 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.207 | 9.430 | 10.884 | 82.74 | 72.69 | 73.94 | -68594.777 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 9.473 | 9.659 | 10.939 | 82.95 | 72.74 | 74.65 | -613.934 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.332 | 10.220 | 10.815 | 81.77 | 72.23 | 71.43 | -616.101 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.141 | 9.486 | 10.868 | 82.62 | 73.05 | 74.31 | -68594.774 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.090 | 10.184 | 10.715 | 88.33 | 76.23 | 78.14 | -613.694 eV | 3.23% | 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.