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) | 13.573 | 9.271 | 14.677 | 90.00 | 106.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.042 | 8.993 | 14.382 | 90.00 | 109.44 | 90.00 | -1163.424 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 13.281 | 8.873 | 14.374 | 90.00 | 107.92 | 90.00 | -136673.187 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 13.589 | 9.243 | 14.665 | 90.00 | 106.54 | 90.00 | -1159.060 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.983 | 8.946 | 14.592 | 90.00 | 109.93 | 90.00 | -1163.422 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.114 | 8.878 | 14.807 | 90.00 | 109.42 | 90.00 | -136673.140 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.512 | 9.217 | 14.615 | 90.00 | 107.45 | 90.00 | -1158.952 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.