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) | 8.171 | 12.863 | 7.513 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.168 | 12.724 | 7.313 | 90.00 | 109.29 | 90.00 | -485.460 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.135 | 12.980 | 7.168 | 90.00 | 108.35 | 90.00 | -75880.240 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 8.174 | 12.861 | 7.514 | 90.00 | 108.75 | 90.00 | -483.169 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.337 | 12.550 | 7.324 | 90.00 | 108.12 | 90.00 | -485.276 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.899 | 12.869 | 6.699 | 90.00 | 110.34 | 90.00 | -75880.179 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.452 | 12.577 | 7.283 | 90.00 | 108.65 | 90.00 | -482.965 eV | 1.47% | 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.