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 | P21/c (14) | 10.442 | 7.873 | 18.389 | 90.00 | 112.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.997 | 7.668 | 17.981 | 90.00 | 112.57 | 90.00 | -938.920 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.200 | 7.795 | 17.578 | 90.00 | 110.65 | 90.00 | -113354.216 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 10.418 | 7.853 | 18.289 | 90.00 | 112.05 | 90.00 | -937.348 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.002 | 7.582 | 18.219 | 90.00 | 113.09 | 90.00 | -938.926 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.005 | 7.867 | 17.625 | 90.00 | 109.84 | 90.00 | -113354.188 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.256 | 7.939 | 18.096 | 90.00 | 111.06 | 90.00 | -937.348 eV | 0.81% | 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.