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) | 4.655 | 8.940 | 9.199 | 90.00 | 93.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.627 | 9.053 | 8.686 | 90.00 | 96.97 | 90.00 | -250.054 eV | 1.52% | Download CIF |
| MACE-OFF | P21 (4) | 4.602 | 8.639 | 9.113 | 90.00 | 95.85 | 90.00 | -32100.095 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 4.659 | 8.951 | 9.211 | 90.00 | 94.07 | 90.00 | -249.353 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.626 | 9.119 | 8.609 | 90.00 | 97.45 | 90.00 | -250.056 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.645 | 8.650 | 8.972 | 90.00 | 96.75 | 90.00 | -32100.094 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 4.643 | 9.208 | 8.858 | 90.00 | 97.22 | 90.00 | -249.340 eV | 1.46% | 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.