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) | 10.459 | 11.963 | 12.256 | 73.27 | 85.28 | 83.06 | - | - | Download CIF |
| MACE | P-1 (2) | 10.438 | 11.859 | 12.904 | 70.90 | 80.36 | 83.12 | -993.075 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 10.424 | 11.653 | 12.032 | 74.16 | 85.40 | 83.22 | -103675.708 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 10.465 | 11.966 | 12.261 | 73.29 | 85.27 | 83.05 | -991.220 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.457 | 11.607 | 12.962 | 71.88 | 81.81 | 83.82 | -993.067 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.446 | 11.092 | 12.283 | 77.12 | 85.41 | 86.25 | -103675.737 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.504 | 11.450 | 12.495 | 75.53 | 85.03 | 85.98 | -991.207 eV | 1.61% | 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.