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 | P21/c (14) | 9.450 | 14.010 | 14.487 | 90.00 | 112.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.928 | 14.253 | 14.297 | 90.00 | 109.67 | 90.00 | -1199.226 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.171 | 13.878 | 13.933 | 90.00 | 113.05 | 90.00 | -119063.170 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 9.383 | 14.058 | 14.304 | 90.00 | 113.02 | 90.00 | -1198.722 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.074 | 14.123 | 14.254 | 90.00 | 110.61 | 90.00 | -1199.021 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.360 | 13.857 | 13.672 | 90.00 | 111.21 | 90.00 | -119063.030 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.495 | 13.967 | 14.026 | 90.00 | 110.40 | 90.00 | -1198.573 eV | 0.86% | 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.