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) | 13.695 | 5.706 | 20.171 | 90.00 | 101.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.901 | 6.081 | 19.427 | 90.00 | 103.59 | 90.00 | -1038.463 eV | 2.89% | Download CIF |
| MACE-OFF | P21/c (14) | 13.368 | 5.566 | 19.317 | 90.00 | 102.22 | 90.00 | -96138.169 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 13.585 | 5.702 | 20.106 | 90.00 | 101.60 | 90.00 | -1035.241 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.149 | 5.818 | 19.690 | 90.00 | 103.02 | 90.00 | -1038.240 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.218 | 5.632 | 19.605 | 90.00 | 102.45 | 90.00 | -96138.044 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.481 | 5.710 | 19.860 | 90.00 | 102.55 | 90.00 | -1035.260 eV | 0.64% | 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.