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) | 13.546 | 6.656 | 18.840 | 90.00 | 132.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.172 | 7.001 | 18.207 | 90.00 | 132.50 | 90.00 | -878.438 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 13.200 | 6.563 | 18.446 | 90.00 | 132.27 | 90.00 | -94672.954 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 13.475 | 6.806 | 18.948 | 90.00 | 132.11 | 90.00 | -875.458 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.290 | 6.928 | 18.470 | 90.00 | 132.84 | 90.00 | -878.365 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.301 | 6.581 | 18.565 | 90.00 | 132.90 | 90.00 | -94672.919 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.623 | 6.780 | 19.204 | 90.00 | 133.16 | 90.00 | -875.420 eV | 0.82% | 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.