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) | 10.416 | 24.261 | 8.080 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.121 | 23.997 | 7.696 | 90.00 | 97.05 | 90.00 | -1358.012 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 10.241 | 23.803 | 7.834 | 90.00 | 97.09 | 90.00 | -152120.675 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 10.368 | 23.936 | 8.025 | 90.00 | 95.99 | 90.00 | -1352.024 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.116 | 24.016 | 7.721 | 90.00 | 97.76 | 90.00 | -1357.953 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.254 | 23.899 | 7.802 | 90.00 | 97.85 | 90.00 | -152120.665 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.360 | 23.933 | 7.958 | 90.00 | 97.62 | 90.00 | -1351.962 eV | 0.68% | 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.