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) | 16.381 | 7.042 | 18.157 | 90.00 | 113.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.929 | 7.043 | 17.722 | 90.00 | 111.85 | 90.00 | -1307.024 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 16.301 | 6.877 | 17.908 | 90.00 | 112.32 | 90.00 | -173462.444 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 16.385 | 7.042 | 18.160 | 90.00 | 113.00 | 90.00 | -1302.751 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.843 | 7.027 | 17.850 | 90.00 | 111.69 | 90.00 | -1307.032 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.247 | 6.868 | 18.163 | 90.00 | 112.94 | 90.00 | -173462.449 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.306 | 6.995 | 18.111 | 90.00 | 112.80 | 90.00 | -1302.723 eV | 0.25% | 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.