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 | P-1 (2) | 9.252 | 11.647 | 13.307 | 98.62 | 90.77 | 112.73 | - | - | Download CIF |
| MACE | P-1 (2) | 9.277 | 11.573 | 13.276 | 98.90 | 92.43 | 112.86 | -885.310 eV | 0.38% | Download CIF |
| MACE-OFF | P-1 (2) | 9.161 | 11.429 | 13.207 | 97.82 | 91.04 | 112.40 | -81691.648 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 9.226 | 11.638 | 13.330 | 98.61 | 90.78 | 112.62 | -880.967 eV | 0.10% | Download CIF |
| GAFF+MACE | P1 (1) | 9.279 | 11.462 | 13.365 | 98.82 | 92.49 | 112.82 | -885.328 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.028 | 11.264 | 13.073 | 82.75 | 89.64 | 67.15 | -81691.696 kJ/mol | 7.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.145 | 11.517 | 13.326 | 81.72 | 89.61 | 67.46 | -880.942 eV | 6.27% | 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.