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) | 9.403 | 8.283 | 21.053 | 90.00 | 91.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.999 | 8.080 | 20.529 | 90.00 | 92.07 | 90.00 | -1101.724 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.173 | 8.076 | 20.375 | 90.00 | 91.77 | 90.00 | -124752.560 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 9.348 | 8.231 | 20.978 | 90.00 | 91.48 | 90.00 | -1096.938 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.993 | 8.034 | 20.596 | 90.00 | 92.25 | 90.00 | -1101.728 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.097 | 7.990 | 20.568 | 90.00 | 92.98 | 90.00 | -124752.541 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.277 | 8.100 | 21.324 | 90.00 | 93.02 | 90.00 | -1096.788 eV | 0.95% | 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.