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 | P1 (1) | 4.921 | 14.541 | 16.039 | 77.76 | 81.43 | 88.43 | - | - | Download CIF |
| MACE | P1 (1) | 4.879 | 14.346 | 15.918 | 101.83 | 98.80 | 91.45 | -732.335 eV | 4.61% | Download CIF |
| MACE-OFF | P1 (1) | 4.797 | 14.213 | 15.592 | 101.38 | 98.64 | 91.88 | -77956.492 kJ/mol | 5.36% | Download CIF |
| UMA | P1 (1) | 4.901 | 14.506 | 15.950 | 101.73 | 98.75 | 91.54 | -730.337 eV | 4.31% | Download CIF |
| GAFF+MACE Best | P1 (1) | 5.017 | 14.354 | 15.406 | 76.87 | 80.91 | 89.03 | -732.266 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.926 | 14.296 | 15.214 | 102.24 | 99.16 | 91.87 | -77956.485 kJ/mol | 5.38% | Download CIF |
| GAFF+UMA | P1 (1) | 5.024 | 14.462 | 15.394 | 102.06 | 98.60 | 91.87 | -730.282 eV | 5.27% | 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.