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) | 19.398 | 9.635 | 16.269 | 90.00 | 108.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.975 | 9.454 | 15.901 | 90.00 | 109.99 | 90.00 | -1914.929 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 19.203 | 9.599 | 16.226 | 90.00 | 108.67 | 90.00 | -199888.271 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 19.403 | 9.636 | 16.272 | 90.00 | 108.74 | 90.00 | -1906.856 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.284 | 9.380 | 15.782 | 90.00 | 109.82 | 90.00 | -1914.728 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.188 | 9.596 | 16.103 | 90.00 | 109.21 | 90.00 | -199888.217 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.524 | 9.575 | 16.194 | 90.00 | 109.33 | 90.00 | -1906.673 eV | 0.34% | 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.