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) | 5.483 | 20.202 | 7.859 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.226 | 19.562 | 8.742 | 90.00 | 97.78 | 90.00 | -564.206 eV | 3.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.297 | 20.499 | 7.791 | 90.00 | 92.64 | 90.00 | -86474.093 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 5.483 | 20.224 | 7.859 | 90.00 | 91.25 | 90.00 | -561.311 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.531 | 20.912 | 7.125 | 90.00 | 107.88 | 90.00 | -563.307 eV | 6.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.325 | 20.529 | 6.702 | 90.00 | 100.75 | 90.00 | -86473.929 kJ/mol | 6.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.642 | 20.454 | 6.974 | 90.00 | 105.41 | 90.00 | -560.903 eV | 6.92% | 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.