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) | 9.596 | 18.773 | 9.520 | 90.00 | 100.15 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.596 | 18.773 | 9.520 | 90.00 | 100.15 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.472 | 18.577 | 9.387 | 90.00 | 100.77 | 90.00 | -210050.287 kJ/mol | 0.68% | Download CIF |
| UMA | P21/c (14) | 9.697 | 18.973 | 9.618 | 90.00 | 100.30 | 90.00 | -973.045 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.596 | 18.773 | 9.520 | 90.00 | 100.15 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.919 | 19.353 | 9.449 | 90.00 | 102.22 | 90.00 | -210050.403 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.271 | 19.439 | 9.671 | 90.00 | 99.95 | 90.00 | -972.869 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.