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) | 9.845 | 11.094 | 10.142 | 90.00 | 91.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.137 | 10.609 | 9.779 | 90.00 | 91.15 | 90.00 | -745.250 eV | 2.55% | Download CIF |
| MACE-OFF | P21 (4) | 9.543 | 10.829 | 10.045 | 90.00 | 90.48 | 90.00 | -74744.686 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21 (4) | 9.825 | 11.057 | 10.116 | 90.00 | 91.20 | 90.00 | -739.943 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 9.456 | 10.464 | 10.058 | 90.00 | 91.26 | 90.00 | -744.929 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.321 | 10.808 | 10.312 | 90.00 | 90.90 | 90.00 | -74744.653 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 9.420 | 10.995 | 10.430 | 90.00 | 90.25 | 90.00 | -739.937 eV | 1.45% | 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.