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) | 6.527 | 15.174 | 14.959 | 90.00 | 95.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.349 | 14.607 | 14.760 | 90.00 | 96.98 | 90.00 | -936.818 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 6.782 | 12.531 | 14.533 | 90.00 | 105.88 | 90.00 | -113253.880 kJ/mol | 4.97% | Download CIF |
| UMA Best | P21/c (14) | 6.526 | 15.169 | 14.958 | 90.00 | 95.72 | 90.00 | -932.798 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.333 | 14.619 | 14.809 | 90.00 | 96.85 | 90.00 | -936.812 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.537 | 13.912 | 15.155 | 90.00 | 98.07 | 90.00 | -114188.889 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.439 | 14.965 | 15.038 | 90.00 | 95.36 | 90.00 | -932.725 eV | 0.58% | 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.