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) | 4.492 | 5.426 | 6.078 | 102.88 | 91.71 | 101.47 | - | - | Download CIF |
| MACE | P-1 (2) | 4.108 | 5.215 | 5.465 | 99.46 | 97.16 | 99.01 | -94.423 eV | 4.81% | Download CIF |
| MACE-OFF | P-1 (2) | 4.269 | 5.292 | 5.919 | 101.09 | 94.28 | 98.73 | -11358.350 kJ/mol | 2.33% | Download CIF |
| UMA Best | P-1 (2) | 4.432 | 5.342 | 5.961 | 102.72 | 92.15 | 101.35 | -94.318 eV | 0.87% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.842 | 5.383 | 6.708 | 68.13 | 84.73 | 88.49 | -94.106 eV | 9.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.823 | 5.345 | 6.803 | 67.83 | 87.54 | 87.19 | -11358.266 kJ/mol | 9.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.921 | 5.379 | 6.984 | 112.62 | 92.22 | 94.80 | -94.232 eV | 6.31% | 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.