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) | 8.312 | 14.586 | 14.195 | 90.00 | 119.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.264 | 14.349 | 13.316 | 90.00 | 114.97 | 90.00 | -1083.023 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 8.183 | 14.547 | 13.816 | 90.00 | 119.28 | 90.00 | -128223.498 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 8.317 | 14.595 | 14.204 | 90.00 | 119.76 | 90.00 | -1075.948 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.286 | 14.111 | 13.356 | 90.00 | 113.69 | 90.00 | -1083.055 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.187 | 14.432 | 13.365 | 90.00 | 115.00 | 90.00 | -128223.558 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.265 | 14.581 | 13.674 | 90.00 | 111.87 | 90.00 | -1075.484 eV | 1.44% | 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.