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) | 3.804 | 7.711 | 16.991 | 90.00 | 92.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.794 | 7.568 | 16.752 | 90.00 | 92.78 | 90.00 | -341.607 eV | 0.62% | Download CIF |
| MACE-OFF | P21 (4) | 3.793 | 7.558 | 16.930 | 90.00 | 92.26 | 90.00 | -42477.865 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21 (4) | 3.806 | 7.720 | 17.018 | 90.00 | 92.45 | 90.00 | -340.095 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 3.824 | 7.558 | 16.654 | 90.00 | 94.56 | 90.00 | -341.609 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.800 | 7.522 | 16.930 | 90.00 | 92.33 | 90.00 | -42477.863 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P21 (4) | 3.764 | 7.681 | 16.772 | 90.00 | 94.64 | 90.00 | -340.101 eV | 0.66% | 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.