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) | 9.743 | 6.636 | 12.165 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.810 | 6.526 | 11.606 | 90.00 | 95.16 | 90.00 | -507.536 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.652 | 6.470 | 12.187 | 90.00 | 94.69 | 90.00 | -93579.450 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 9.819 | 6.689 | 12.244 | 90.00 | 94.26 | 90.00 | -503.917 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.836 | 6.507 | 11.776 | 90.00 | 96.69 | 90.00 | -507.488 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.676 | 6.485 | 12.132 | 90.00 | 95.78 | 90.00 | -93579.443 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.939 | 6.696 | 12.159 | 90.00 | 96.20 | 90.00 | -503.881 eV | 0.68% | 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.