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) | 12.769 | 9.461 | 13.002 | 90.00 | 108.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.091 | 9.645 | 12.609 | 90.00 | 105.08 | 90.00 | -973.350 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.577 | 9.375 | 12.671 | 90.00 | 107.96 | 90.00 | -110274.020 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 12.864 | 9.459 | 12.845 | 90.00 | 108.01 | 90.00 | -969.121 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.255 | 9.541 | 12.573 | 90.00 | 104.53 | 90.00 | -973.341 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.614 | 9.362 | 12.505 | 90.00 | 108.18 | 90.00 | -110274.071 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.546 | 9.119 | 12.648 | 90.00 | 109.27 | 90.00 | -969.037 eV | 2.17% | 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.