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) | 5.525 | 17.123 | 10.187 | 90.00 | 90.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.177 | 17.244 | 10.179 | 90.00 | 91.44 | 90.00 | -669.061 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.407 | 16.546 | 9.917 | 90.00 | 90.74 | 90.00 | -78398.449 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 5.501 | 17.048 | 10.200 | 90.00 | 90.94 | 90.00 | -667.782 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.891 | 18.327 | 10.043 | 90.00 | 90.17 | 90.00 | -668.911 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.952 | 18.500 | 9.936 | 90.00 | 90.66 | 90.00 | -78397.687 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.094 | 18.651 | 10.162 | 90.00 | 91.15 | 90.00 | -667.201 eV | 2.85% | 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.