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 | P21 (4) | 6.462 | 21.405 | 11.722 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.910 | 19.619 | 10.744 | 90.00 | 102.19 | 90.00 | -993.242 eV | 4.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.408 | 21.258 | 11.659 | 90.00 | 105.27 | 90.00 | -143450.771 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21 (4) | 6.479 | 21.478 | 11.760 | 90.00 | 105.04 | 90.00 | -989.573 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 6.931 | 19.356 | 10.888 | 90.00 | 100.41 | 90.00 | -993.253 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.496 | 20.841 | 11.667 | 90.00 | 102.38 | 90.00 | -143450.553 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 6.585 | 20.974 | 11.840 | 90.00 | 103.04 | 90.00 | -989.365 eV | 1.00% | 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.