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) | 11.626 | 7.725 | 14.102 | 90.00 | 109.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.582 | 8.043 | 13.036 | 90.00 | 108.98 | 90.00 | -821.936 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 11.445 | 7.704 | 13.440 | 90.00 | 106.36 | 90.00 | -96704.448 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 11.725 | 7.811 | 14.126 | 90.00 | 109.82 | 90.00 | -822.194 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.576 | 8.053 | 13.142 | 90.00 | 109.35 | 90.00 | -821.901 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.642 | 7.587 | 13.762 | 90.00 | 108.86 | 90.00 | -96704.300 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.836 | 8.026 | 13.858 | 90.00 | 109.31 | 90.00 | -822.127 eV | 1.28% | 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.