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) | 9.239 | 9.546 | 14.391 | 82.31 | 86.13 | 77.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.884 | 9.214 | 14.283 | 81.56 | 85.04 | 78.29 | -818.988 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 9.141 | 9.178 | 14.025 | 83.36 | 86.33 | 75.88 | -98509.423 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 9.170 | 9.544 | 14.330 | 82.13 | 86.37 | 77.09 | -815.878 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.928 | 9.172 | 14.250 | 81.99 | 85.08 | 78.26 | -818.960 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.115 | 9.185 | 14.082 | 83.49 | 86.40 | 76.02 | -98509.432 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.220 | 9.379 | 14.430 | 83.00 | 85.94 | 76.04 | -815.851 eV | 0.58% | 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.