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 (4) | 9.679 | 9.166 | 16.543 | 90.00 | 98.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.529 | 9.194 | 16.085 | 90.00 | 99.90 | 90.00 | -973.669 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 9.558 | 9.054 | 15.985 | 90.00 | 98.47 | 90.00 | -110275.323 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 9.683 | 9.168 | 16.547 | 90.00 | 98.45 | 90.00 | -969.894 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.423 | 9.169 | 16.156 | 90.00 | 99.31 | 90.00 | -973.703 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.457 | 9.041 | 16.033 | 90.00 | 97.60 | 90.00 | -110275.316 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 9.561 | 9.174 | 16.551 | 90.00 | 97.46 | 90.00 | -969.760 eV | 0.32% | 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.