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) | 5.958 | 18.306 | 12.078 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.928 | 17.550 | 11.486 | 90.00 | 92.23 | 90.00 | -892.567 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 5.986 | 18.023 | 11.906 | 90.00 | 93.16 | 90.00 | -95243.055 kJ/mol | 0.60% | Download CIF |
| UMA | P21/c (14) | 5.995 | 18.228 | 12.023 | 90.00 | 94.00 | 90.00 | -888.112 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.947 | 17.557 | 11.458 | 90.00 | 92.10 | 90.00 | -892.569 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.122 | 17.541 | 11.819 | 90.00 | 92.45 | 90.00 | -95243.112 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.990 | 18.277 | 11.999 | 90.00 | 93.95 | 90.00 | -888.099 eV | 0.27% | 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.