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) | 11.965 | 12.312 | 16.594 | 89.50 | 80.32 | 86.08 | - | - | Download CIF |
| MACE | P-1 (2) | 11.763 | 12.030 | 16.656 | 89.24 | 80.06 | 82.87 | -1559.007 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 11.908 | 12.169 | 16.453 | 89.77 | 80.31 | 85.43 | -190577.355 kJ/mol | 0.50% | Download CIF |
| UMA Best | P-1 (2) | 12.035 | 12.318 | 16.812 | 89.68 | 81.04 | 86.07 | -1554.073 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.566 | 12.201 | 16.676 | 92.86 | 101.75 | 99.30 | -1558.669 eV | 4.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.843 | 12.221 | 16.491 | 92.11 | 101.51 | 97.22 | -190577.199 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.997 | 12.356 | 16.842 | 92.19 | 100.56 | 96.46 | -1553.811 eV | 3.44% | 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.