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) | 15.228 | 7.231 | 13.866 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.956 | 6.933 | 13.216 | 90.00 | 102.36 | 90.00 | -992.935 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 15.058 | 7.031 | 13.469 | 90.00 | 96.27 | 90.00 | -119350.642 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 15.267 | 7.244 | 13.852 | 90.00 | 96.89 | 90.00 | -989.731 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.951 | 6.965 | 13.209 | 90.00 | 102.79 | 90.00 | -992.923 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.370 | 7.024 | 13.257 | 90.00 | 100.05 | 90.00 | -119350.588 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.880 | 7.682 | 13.770 | 90.00 | 100.44 | 90.00 | -989.571 eV | 1.85% | 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.