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) | 10.689 | 8.292 | 22.752 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.349 | 8.681 | 21.118 | 90.00 | 107.01 | 90.00 | -1251.260 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 10.612 | 8.221 | 22.491 | 90.00 | 111.29 | 90.00 | -158938.870 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 10.705 | 8.304 | 22.765 | 90.00 | 111.38 | 90.00 | -1247.631 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.347 | 8.689 | 21.106 | 90.00 | 106.97 | 90.00 | -1251.262 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.637 | 8.232 | 22.281 | 90.00 | 110.80 | 90.00 | -158938.760 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.861 | 8.419 | 22.538 | 90.00 | 111.19 | 90.00 | -1247.347 eV | 0.69% | 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.