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) | 16.034 | 7.089 | 19.896 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.628 | 7.141 | 19.716 | 90.00 | 91.88 | 90.00 | -1539.184 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 15.552 | 6.944 | 19.567 | 90.00 | 92.39 | 90.00 | -164216.528 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 16.015 | 7.013 | 19.834 | 90.00 | 92.53 | 90.00 | -1535.268 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.619 | 7.155 | 19.511 | 90.00 | 90.90 | 90.00 | -1539.255 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.443 | 6.982 | 19.420 | 90.00 | 91.14 | 90.00 | -164216.529 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.768 | 7.046 | 19.802 | 90.00 | 91.22 | 90.00 | -1535.098 eV | 0.60% | 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.