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 | P-1 (2) | 9.883 | 11.132 | 12.516 | 74.95 | 77.12 | 70.49 | - | - | Download CIF |
| MACE | P-1 (2) | 9.702 | 11.018 | 12.291 | 73.76 | 76.86 | 71.64 | -825.376 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 9.729 | 10.984 | 12.346 | 74.99 | 77.37 | 70.19 | -91295.083 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 9.869 | 11.130 | 12.510 | 74.92 | 76.91 | 70.37 | -821.845 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.410 | 10.892 | 12.471 | 71.97 | 79.46 | 78.63 | -825.375 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.103 | 10.184 | 12.866 | 78.11 | 70.75 | 72.26 | -91294.690 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.207 | 10.306 | 12.994 | 78.34 | 71.22 | 73.47 | -821.526 eV | 3.56% | 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.