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) | 5.817 | 16.206 | 11.716 | 90.00 | 112.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.260 | 15.312 | 12.066 | 90.00 | 120.09 | 90.00 | -675.991 eV | 3.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.248 | 16.335 | 11.353 | 90.00 | 108.63 | 90.00 | -70584.257 kJ/mol | 2.60% | Download CIF |
| UMA Best | P21/c (14) | 5.803 | 16.163 | 11.674 | 90.00 | 112.10 | 90.00 | -673.482 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.461 | 13.683 | 12.405 | 90.00 | 117.95 | 90.00 | -674.853 eV | 5.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.264 | 13.714 | 12.533 | 90.00 | 119.08 | 90.00 | -70584.057 kJ/mol | 5.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.318 | 14.414 | 12.625 | 90.00 | 118.96 | 90.00 | -673.327 eV | 5.21% | 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.