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) | 7.253 | 7.981 | 10.705 | 106.20 | 104.88 | 97.19 | - | - | Download CIF |
| MACE | P-1 (2) | 6.960 | 7.535 | 10.731 | 105.75 | 105.49 | 96.69 | -368.579 eV | 1.79% | Download CIF |
| MACE-OFF | P-1 (2) | 7.046 | 7.830 | 10.469 | 106.12 | 105.32 | 97.42 | -40598.383 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 7.158 | 7.882 | 10.587 | 106.24 | 104.52 | 97.44 | -366.749 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.853 | 7.748 | 10.703 | 105.92 | 106.46 | 93.87 | -368.489 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.259 | 9.156 | 10.529 | 100.34 | 104.97 | 99.13 | -40598.096 kJ/mol | 5.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.318 | 9.374 | 10.361 | 98.35 | 104.57 | 99.61 | -366.353 eV | 6.57% | 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.