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/c (14) | 12.458 | 18.159 | 14.358 | 90.00 | 110.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.805 | 18.228 | 13.629 | 90.00 | 110.34 | 90.00 | -1964.748 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 12.305 | 17.644 | 14.150 | 90.00 | 110.97 | 90.00 | -226450.202 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 12.466 | 18.080 | 14.180 | 90.00 | 110.31 | 90.00 | -1957.327 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.773 | 18.211 | 13.636 | 90.00 | 110.28 | 90.00 | -1964.754 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.386 | 17.189 | 14.321 | 90.00 | 111.41 | 90.00 | -226450.219 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.593 | 17.300 | 14.391 | 90.00 | 111.48 | 90.00 | -1957.256 eV | 1.10% | 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.