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) | 8.404 | 7.672 | 17.592 | 90.00 | 102.62 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.404 | 7.672 | 17.592 | 90.00 | 102.62 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.233 | 7.528 | 17.093 | 90.00 | 104.14 | 90.00 | -80913.445 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 8.360 | 7.575 | 17.535 | 90.00 | 103.18 | 90.00 | -768.832 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.404 | 7.672 | 17.592 | 90.00 | 102.62 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.182 | 7.619 | 17.721 | 90.00 | 107.08 | 90.00 | -80913.198 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.290 | 7.606 | 18.033 | 90.00 | 106.73 | 90.00 | -768.719 eV | 1.17% | 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.