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) | 6.619 | 20.540 | 9.355 | 90.00 | 119.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.287 | 19.950 | 9.230 | 90.00 | 119.08 | 90.00 | -711.216 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.534 | 20.242 | 9.404 | 90.00 | 122.49 | 90.00 | -80654.244 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 6.628 | 20.563 | 9.360 | 90.00 | 119.75 | 90.00 | -710.696 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.168 | 20.752 | 9.035 | 90.00 | 120.11 | 90.00 | -711.354 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.572 | 20.416 | 9.207 | 90.00 | 121.70 | 90.00 | -80654.168 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.658 | 20.560 | 9.232 | 90.00 | 120.90 | 90.00 | -710.690 eV | 0.44% | 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.