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) | 9.603 | 8.448 | 10.836 | 90.00 | 101.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.589 | 7.813 | 10.812 | 90.00 | 101.65 | 90.00 | -583.623 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 9.507 | 8.235 | 10.718 | 90.00 | 101.50 | 90.00 | -65399.587 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 9.600 | 8.437 | 10.834 | 90.00 | 101.54 | 90.00 | -580.950 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.648 | 7.740 | 10.832 | 90.00 | 101.47 | 90.00 | -583.622 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.526 | 8.292 | 10.722 | 90.00 | 101.98 | 90.00 | -65399.569 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 9.580 | 8.348 | 10.783 | 90.00 | 101.98 | 90.00 | -580.928 eV | 0.36% | 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.