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) | 7.051 | 7.386 | 23.646 | 90.00 | 92.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.782 | 7.322 | 22.603 | 90.00 | 94.95 | 90.00 | -765.144 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 7.064 | 7.107 | 23.174 | 90.00 | 92.31 | 90.00 | -98901.428 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 7.090 | 7.415 | 23.729 | 90.00 | 92.44 | 90.00 | -761.450 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.811 | 7.311 | 22.384 | 90.00 | 93.08 | 90.00 | -765.142 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.154 | 7.192 | 22.644 | 90.00 | 90.50 | 90.00 | -98901.306 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.250 | 7.507 | 22.835 | 90.00 | 90.29 | 90.00 | -761.180 eV | 1.51% | 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.