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) | 9.390 | 11.540 | 11.700 | 100.74 | 100.66 | 108.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.281 | 10.980 | 11.774 | 102.60 | 100.93 | 106.87 | -753.418 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.229 | 11.336 | 11.447 | 100.85 | 101.02 | 108.64 | -81176.548 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 9.337 | 11.451 | 11.647 | 100.80 | 100.79 | 108.45 | -749.660 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.225 | 10.974 | 11.977 | 103.73 | 101.52 | 106.34 | -753.413 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.183 | 11.311 | 11.641 | 102.05 | 101.83 | 110.35 | -81176.514 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.239 | 11.411 | 11.831 | 101.89 | 101.42 | 108.91 | -749.644 eV | 0.85% | 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.