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) | 7.339 | 7.521 | 12.230 | 98.66 | 99.26 | 111.13 | - | - | Download CIF |
| MACE | P-1 (2) | 7.337 | 7.419 | 12.031 | 100.57 | 99.36 | 111.06 | -409.904 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.039 | 7.322 | 11.887 | 97.53 | 99.26 | 111.70 | -42728.207 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 7.340 | 7.532 | 12.245 | 98.62 | 99.22 | 111.12 | -407.654 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.313 | 7.723 | 11.792 | 98.73 | 97.85 | 113.80 | -409.899 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.241 | 7.486 | 11.507 | 95.09 | 96.06 | 115.53 | -42728.191 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.374 | 7.453 | 11.907 | 97.05 | 96.72 | 113.91 | -407.655 eV | 1.31% | 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.