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) | 10.327 | 15.488 | 9.981 | 90.00 | 93.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.824 | 15.696 | 10.016 | 90.00 | 95.54 | 90.00 | -1026.407 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.148 | 15.184 | 9.514 | 90.00 | 91.09 | 90.00 | -113988.371 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.331 | 15.496 | 9.984 | 90.00 | 92.97 | 90.00 | -1024.372 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.792 | 15.663 | 10.085 | 90.00 | 95.68 | 90.00 | -1026.409 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.946 | 15.275 | 9.654 | 90.00 | 90.73 | 90.00 | -113988.326 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.008 | 15.481 | 10.004 | 90.00 | 91.57 | 90.00 | -1024.341 eV | 0.69% | 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.