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) | 12.626 | 8.682 | 18.974 | 90.00 | 90.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.768 | 8.544 | 18.705 | 90.00 | 91.18 | 90.00 | -1411.600 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.286 | 8.586 | 18.694 | 90.00 | 91.04 | 90.00 | -183803.603 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 12.628 | 8.685 | 18.977 | 90.00 | 90.00 | 90.00 | -1407.361 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.139 | 8.292 | 18.445 | 90.00 | 91.44 | 90.00 | -1411.703 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.814 | 8.462 | 18.149 | 90.00 | 91.04 | 90.00 | -183803.631 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.622 | 8.676 | 18.959 | 90.00 | 90.03 | 90.00 | -1407.373 eV | 0.03% | 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.