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) | 10.956 | 11.145 | 13.751 | 90.00 | 116.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.591 | 10.925 | 13.572 | 90.00 | 115.32 | 90.00 | -973.975 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 10.608 | 10.816 | 13.219 | 90.00 | 114.70 | 90.00 | -110275.786 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 10.854 | 11.040 | 13.612 | 90.00 | 115.99 | 90.00 | -970.059 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.566 | 11.072 | 13.405 | 90.00 | 114.94 | 90.00 | -973.973 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.566 | 10.925 | 13.180 | 90.00 | 114.59 | 90.00 | -110275.880 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.796 | 11.108 | 13.377 | 90.00 | 114.98 | 90.00 | -970.326 eV | 0.89% | 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.