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) | 16.444 | 9.989 | 19.968 | 90.00 | 126.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.162 | 9.946 | 19.958 | 90.00 | 126.70 | 90.00 | -1750.590 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 16.434 | 9.675 | 19.831 | 90.00 | 127.05 | 90.00 | -209438.675 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 16.455 | 9.991 | 19.976 | 90.00 | 126.21 | 90.00 | -1744.525 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.746 | 10.293 | 19.710 | 90.00 | 126.50 | 90.00 | -1750.560 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.332 | 9.846 | 19.496 | 90.00 | 125.92 | 90.00 | -209438.607 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.011 | 10.301 | 20.013 | 90.00 | 125.34 | 90.00 | -1744.169 eV | 1.08% | 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.