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) | 7.269 | 10.318 | 12.176 | 96.46 | 95.87 | 109.85 | - | - | Download CIF |
| MACE | P-1 (2) | 7.339 | 10.218 | 11.610 | 97.51 | 94.48 | 109.85 | -579.703 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 6.888 | 10.135 | 11.874 | 82.50 | 84.90 | 71.69 | -74115.945 kJ/mol | 7.42% | Download CIF |
| UMA Best | P-1 (2) | 7.278 | 10.326 | 12.196 | 96.56 | 95.88 | 109.88 | -578.004 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.634 | 10.114 | 11.151 | 100.26 | 92.56 | 108.45 | -579.734 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.797 | 10.020 | 10.928 | 78.77 | 89.55 | 72.42 | -74115.880 kJ/mol | 9.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.819 | 10.270 | 11.540 | 100.69 | 93.29 | 108.75 | -577.970 eV | 2.94% | 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.