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) | 12.134 | 7.418 | 28.473 | 90.00 | 113.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.098 | 7.406 | 28.152 | 90.00 | 114.33 | 90.00 | -1630.823 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 11.868 | 7.204 | 27.866 | 90.00 | 111.93 | 90.00 | -187037.142 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 12.137 | 7.419 | 28.482 | 90.00 | 113.36 | 90.00 | -1622.080 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.369 | 7.304 | 28.006 | 90.00 | 114.83 | 90.00 | -1630.811 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.190 | 7.158 | 27.163 | 90.00 | 111.22 | 90.00 | -187037.035 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.494 | 7.349 | 27.903 | 90.00 | 112.46 | 90.00 | -1621.944 eV | 1.07% | 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.