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) | 9.400 | 10.945 | 10.739 | 90.00 | 97.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.406 | 11.219 | 10.581 | 90.00 | 96.56 | 90.00 | -736.068 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 9.213 | 10.832 | 10.494 | 90.00 | 99.04 | 90.00 | -93277.685 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 9.405 | 10.954 | 10.746 | 90.00 | 97.84 | 90.00 | -735.017 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.242 | 11.704 | 10.247 | 90.00 | 96.96 | 90.00 | -736.126 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.176 | 10.844 | 10.554 | 90.00 | 98.78 | 90.00 | -93277.711 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.157 | 11.075 | 11.102 | 90.00 | 97.36 | 90.00 | -735.025 eV | 1.23% | 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.