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) | 10.255 | 11.537 | 11.650 | 95.07 | 90.20 | 93.76 | - | - | Download CIF |
| MACE | P-1 (2) | 10.186 | 11.462 | 11.523 | 85.12 | 89.94 | 86.29 | -977.852 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.935 | 11.379 | 11.392 | 95.54 | 91.01 | 94.45 | -102212.723 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 10.257 | 11.542 | 11.652 | 95.08 | 90.20 | 93.77 | -973.638 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.098 | 11.239 | 11.717 | 85.17 | 86.72 | 87.10 | -977.876 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.921 | 11.235 | 11.592 | 83.83 | 85.47 | 87.21 | -102212.678 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.256 | 11.505 | 11.752 | 83.94 | 85.54 | 85.99 | -973.577 eV | 2.38% | 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.