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) | 10.215 | 8.866 | 20.081 | 90.00 | 99.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.119 | 8.659 | 19.882 | 90.00 | 100.00 | 90.00 | -1203.362 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.146 | 8.596 | 19.791 | 90.00 | 99.29 | 90.00 | -133045.661 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 10.216 | 8.864 | 20.090 | 90.00 | 99.71 | 90.00 | -1197.850 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.779 | 8.651 | 19.384 | 90.00 | 90.84 | 90.00 | -1203.541 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.982 | 8.612 | 19.288 | 90.00 | 93.07 | 90.00 | -133045.754 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.154 | 8.785 | 19.697 | 90.00 | 93.09 | 90.00 | -1197.763 eV | 1.18% | 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.