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) | 9.254 | 13.696 | 14.622 | 90.00 | 113.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.819 | 13.908 | 14.419 | 90.00 | 112.45 | 90.00 | -1167.203 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 9.205 | 13.512 | 14.474 | 90.00 | 113.70 | 90.00 | -108749.846 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 9.256 | 13.699 | 14.626 | 90.00 | 113.86 | 90.00 | -1163.871 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.636 | 12.407 | 14.521 | 90.00 | 113.42 | 90.00 | -1166.760 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.528 | 12.407 | 14.716 | 90.00 | 114.32 | 90.00 | -108750.013 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.616 | 12.701 | 14.869 | 90.00 | 114.60 | 90.00 | -1163.712 eV | 2.21% | 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.