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) | 6.930 | 11.193 | 13.047 | 74.77 | 75.89 | 83.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.724 | 11.045 | 12.443 | 74.12 | 76.98 | 83.01 | -617.497 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 6.759 | 11.027 | 12.680 | 74.45 | 75.89 | 83.15 | -70689.180 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 6.933 | 11.197 | 13.051 | 74.77 | 75.87 | 83.02 | -613.543 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.835 | 11.014 | 12.332 | 73.31 | 75.95 | 82.84 | -617.499 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.814 | 11.009 | 12.547 | 73.04 | 74.53 | 82.09 | -70689.179 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.009 | 11.103 | 12.763 | 73.18 | 74.25 | 82.06 | -613.535 eV | 1.07% | 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.