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) | 6.677 | 12.956 | 17.835 | 90.00 | 106.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.592 | 12.487 | 16.437 | 90.00 | 104.51 | 90.00 | -920.929 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.501 | 12.690 | 17.411 | 90.00 | 105.31 | 90.00 | -112057.674 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 6.676 | 12.956 | 17.833 | 90.00 | 106.41 | 90.00 | -912.655 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.655 | 12.342 | 16.622 | 90.00 | 104.92 | 90.00 | -920.851 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.631 | 12.402 | 17.196 | 90.00 | 104.48 | 90.00 | -112057.682 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.719 | 12.656 | 17.410 | 90.00 | 104.82 | 90.00 | -912.661 eV | 1.04% | 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.