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) | 5.839 | 16.541 | 17.622 | 90.00 | 98.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.536 | 16.698 | 17.623 | 90.00 | 99.00 | 90.00 | -1094.650 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.732 | 16.450 | 17.500 | 90.00 | 98.50 | 90.00 | -148941.642 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 5.833 | 16.543 | 17.626 | 90.00 | 98.61 | 90.00 | -1090.471 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.613 | 16.589 | 17.533 | 90.00 | 98.50 | 90.00 | -1094.595 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.606 | 16.687 | 17.445 | 90.00 | 98.19 | 90.00 | -148941.625 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.772 | 16.648 | 17.658 | 90.00 | 98.66 | 90.00 | -1090.390 eV | 0.34% | 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.