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) | 7.193 | 11.033 | 12.042 | 90.00 | 97.72 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.161 | 11.067 | 12.097 | 90.00 | 97.73 | 90.00 | -606.475 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.452 | 10.918 | 11.762 | 90.00 | 96.90 | 90.00 | -120424.586 kJ/mol | 1.24% | Download CIF |
| UMA | P21/c (14) | 7.305 | 11.240 | 12.270 | 90.00 | 97.85 | 90.00 | -602.846 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.058 | 11.157 | 12.136 | 90.00 | 97.25 | 90.00 | -606.471 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.751 | 11.150 | 12.410 | 90.00 | 96.17 | 90.00 | -120424.341 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.215 | 11.453 | 12.222 | 90.00 | 98.44 | 90.00 | -602.782 eV | 1.00% | 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.