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) | 9.137 | 11.201 | 11.792 | 81.75 | 67.87 | 67.54 | - | - | Download CIF |
| MACE | P-1 (2) | 8.954 | 10.965 | 11.503 | 81.97 | 68.04 | 67.90 | -674.477 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.863 | 10.575 | 11.486 | 82.38 | 69.62 | 68.09 | -76921.346 kJ/mol | 2.13% | Download CIF |
| UMA Best | P-1 (2) | 9.058 | 11.103 | 11.656 | 81.87 | 68.29 | 67.26 | -672.400 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.168 | 10.705 | 11.519 | 81.70 | 67.85 | 67.00 | -674.377 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.024 | 10.462 | 11.512 | 82.66 | 67.93 | 67.98 | -76921.316 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.259 | 10.814 | 11.720 | 82.22 | 66.89 | 66.86 | -672.365 eV | 1.10% | 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.