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) | 11.832 | 11.135 | 10.854 | 90.00 | 91.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.038 | 10.561 | 12.052 | 90.00 | 93.08 | 90.00 | -981.921 eV | 3.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.468 | 10.926 | 10.625 | 90.00 | 91.45 | 90.00 | -97608.828 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 11.834 | 11.143 | 10.857 | 90.00 | 91.74 | 90.00 | -977.277 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.384 | 11.127 | 11.274 | 90.00 | 95.20 | 90.00 | -981.750 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.612 | 11.360 | 10.260 | 90.00 | 93.11 | 90.00 | -97608.622 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.867 | 11.479 | 10.309 | 90.00 | 93.69 | 90.00 | -977.175 eV | 1.58% | 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.