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) | 9.151 | 18.405 | 13.061 | 90.00 | 101.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.230 | 18.388 | 12.104 | 90.00 | 98.89 | 90.00 | -1419.954 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.772 | 18.268 | 12.834 | 90.00 | 98.75 | 90.00 | -163449.591 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 8.997 | 18.409 | 13.011 | 90.00 | 100.07 | 90.00 | -1415.550 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.975 | 18.135 | 12.902 | 90.00 | 101.44 | 90.00 | -1419.573 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.139 | 17.591 | 12.364 | 90.00 | 94.13 | 90.00 | -163450.091 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.111 | 18.234 | 13.172 | 90.00 | 99.83 | 90.00 | -1415.082 eV | 0.49% | 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.