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) | 4.735 | 15.627 | 19.777 | 87.28 | 88.55 | 87.07 | - | - | Download CIF |
| MACE | P-1 (2) | 4.651 | 15.267 | 19.641 | 92.54 | 90.09 | 90.09 | -1000.441 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 4.439 | 14.916 | 19.985 | 92.85 | 91.54 | 91.32 | -88058.443 kJ/mol | 3.16% | Download CIF |
| UMA Best | P-1 (2) | 4.734 | 15.619 | 19.803 | 87.28 | 88.53 | 87.08 | -998.335 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.625 | 15.215 | 19.804 | 87.71 | 89.60 | 89.13 | -1000.399 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.414 | 14.882 | 20.159 | 92.04 | 90.88 | 92.15 | -88058.419 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.522 | 15.188 | 20.243 | 87.46 | 89.89 | 89.28 | -998.324 eV | 1.96% | 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.