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) | 11.212 | 5.994 | 10.865 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.613 | 6.217 | 10.801 | 90.00 | 90.67 | 90.00 | -441.139 eV | 1.75% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.358 | 6.007 | 11.111 | 90.00 | 96.14 | 90.00 | -93314.652 kJ/mol | 0.69% | Download CIF |
| UMA | P21/c (14) | 11.397 | 6.211 | 11.142 | 90.00 | 93.62 | 90.00 | -441.003 eV | 1.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.612 | 6.216 | 10.804 | 90.00 | 90.67 | 90.00 | -441.139 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.793 | 6.637 | 11.819 | 90.00 | 92.59 | 90.00 | -93314.526 kJ/mol | 5.62% | Download CIF |
| GAFF+UMA | P21 (4) | 9.949 | 6.507 | 12.216 | 90.00 | 96.13 | 90.00 | -440.946 eV | 5.44% | 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.