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) | 7.896 | 26.120 | 20.139 | 90.00 | 96.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.591 | 26.120 | 19.744 | 90.00 | 95.44 | 90.00 | -2565.327 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.773 | 25.771 | 19.671 | 90.00 | 95.45 | 90.00 | -306311.824 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.897 | 26.120 | 20.141 | 90.00 | 96.34 | 90.00 | -2560.879 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.574 | 26.737 | 19.091 | 90.00 | 93.36 | 90.00 | -2565.332 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.761 | 26.290 | 19.118 | 90.00 | 93.61 | 90.00 | -306311.837 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.799 | 26.468 | 19.329 | 90.00 | 92.29 | 90.00 | -2560.314 eV | 1.48% | 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.