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 | P212121 (19) | 6.849 | 19.004 | 19.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.964 | 19.140 | 19.238 | 90.00 | 90.00 | 90.00 | -1704.872 eV | 0.88% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.851 | 19.041 | 19.920 | 90.00 | 90.00 | 90.00 | -331187.281 kJ/mol | 0.13% | Download CIF |
| UMA | P212121 (19) | 6.986 | 19.428 | 20.098 | 90.00 | 90.00 | 90.00 | -1695.308 eV | 0.95% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.902 | 19.249 | 19.363 | 90.00 | 90.00 | 90.00 | -1704.496 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.869 | 19.264 | 19.678 | 90.00 | 90.00 | 90.00 | -331186.967 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.979 | 19.566 | 19.935 | 90.00 | 90.00 | 90.00 | -1695.127 eV | 0.92% | 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.