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) | 9.800 | 17.619 | 8.006 | 90.00 | 104.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.750 | 17.599 | 7.843 | 90.00 | 104.40 | 90.00 | -965.183 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.418 | 17.404 | 7.765 | 90.00 | 101.80 | 90.00 | -109883.180 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 9.802 | 17.629 | 8.008 | 90.00 | 104.33 | 90.00 | -959.973 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.901 | 17.453 | 7.751 | 90.00 | 104.79 | 90.00 | -965.177 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.343 | 17.556 | 7.842 | 90.00 | 102.70 | 90.00 | -109883.084 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.816 | 17.717 | 8.043 | 90.00 | 104.63 | 90.00 | -959.816 eV | 0.22% | 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.