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) | 8.354 | 10.629 | 11.777 | 90.00 | 91.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.183 | 10.948 | 11.476 | 90.00 | 93.74 | 90.00 | -673.206 eV | 3.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.176 | 10.199 | 11.301 | 90.00 | 90.77 | 90.00 | -89173.831 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 8.357 | 10.632 | 11.781 | 90.00 | 91.72 | 90.00 | -669.493 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.639 | 10.721 | 11.135 | 90.00 | 91.08 | 90.00 | -672.508 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.727 | 10.805 | 11.262 | 90.00 | 93.07 | 90.00 | -89173.953 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.012 | 10.910 | 11.523 | 90.00 | 91.54 | 90.00 | -669.574 eV | 1.50% | 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.