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 (4) | 7.439 | 26.463 | 14.624 | 90.00 | 93.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.317 | 25.979 | 14.789 | 90.00 | 90.90 | 90.00 | -1898.906 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 7.222 | 26.150 | 14.538 | 90.00 | 94.14 | 90.00 | -214140.488 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 7.441 | 26.473 | 14.631 | 90.00 | 93.58 | 90.00 | -1888.895 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.341 | 24.681 | 15.367 | 90.00 | 93.08 | 90.00 | -1898.157 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.237 | 24.992 | 15.069 | 90.00 | 93.97 | 90.00 | -214140.214 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21 (4) | 7.408 | 26.407 | 14.635 | 90.00 | 93.69 | 90.00 | -1888.597 eV | 0.13% | 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.