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 | P-1 (2) | 6.042 | 8.226 | 12.526 | 72.31 | 86.07 | 71.84 | - | - | Download CIF |
| MACE | P-1 (2) | 5.770 | 8.343 | 11.796 | 72.23 | 86.08 | 72.06 | -371.179 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 5.722 | 8.008 | 12.092 | 71.59 | 83.48 | 72.14 | -37520.913 kJ/mol | 2.24% | Download CIF |
| UMA Best | P-1 (2) | 6.020 | 8.200 | 12.484 | 72.33 | 86.09 | 71.92 | -370.379 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.784 | 8.203 | 11.955 | 72.29 | 86.91 | 70.09 | -371.021 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.818 | 7.998 | 12.052 | 71.82 | 84.72 | 71.91 | -37520.885 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.998 | 8.146 | 12.452 | 72.69 | 86.44 | 72.07 | -370.360 eV | 0.47% | 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.