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) | 6.905 | 11.058 | 15.512 | 76.70 | 78.42 | 84.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.076 | 10.464 | 14.415 | 99.04 | 103.75 | 94.65 | -749.492 eV | 7.80% | Download CIF |
| MACE-OFF | P-1 (2) | 7.055 | 10.405 | 14.665 | 80.94 | 77.51 | 89.77 | -87317.452 kJ/mol | 3.17% | Download CIF |
| UMA Best | P-1 (2) | 6.889 | 11.045 | 15.499 | 76.84 | 78.42 | 84.97 | -744.002 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.086 | 10.448 | 14.407 | 98.87 | 104.04 | 94.32 | -749.492 eV | 7.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.701 | 10.539 | 15.396 | 77.58 | 78.80 | 87.42 | -87317.158 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.843 | 10.635 | 15.532 | 77.00 | 79.02 | 87.88 | -743.888 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.