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) | 10.056 | 23.174 | 11.904 | 90.00 | 98.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.934 | 22.529 | 11.485 | 90.00 | 98.27 | 90.00 | -1767.719 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 9.983 | 22.709 | 11.584 | 90.00 | 98.14 | 90.00 | -171277.761 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 10.051 | 23.137 | 11.744 | 90.00 | 97.74 | 90.00 | -1762.108 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 9.884 | 21.982 | 11.686 | 90.00 | 98.06 | 90.00 | -1767.650 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.900 | 22.145 | 11.805 | 90.00 | 97.64 | 90.00 | -171277.612 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 9.979 | 22.296 | 11.980 | 90.00 | 97.04 | 90.00 | -1761.941 eV | 0.95% | 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.