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) | 8.068 | 10.874 | 19.198 | 105.27 | 98.08 | 98.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.069 | 10.790 | 19.236 | 105.45 | 97.63 | 98.48 | -1066.623 eV | 0.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.835 | 10.578 | 18.986 | 104.73 | 98.62 | 96.80 | -119602.412 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 8.070 | 10.878 | 19.209 | 105.27 | 98.10 | 98.05 | -1063.850 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.360 | 10.214 | 19.251 | 74.91 | 81.34 | 83.60 | -1066.688 eV | 7.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.062 | 10.242 | 18.747 | 104.15 | 97.79 | 95.39 | -119602.414 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.389 | 10.499 | 18.890 | 104.18 | 98.15 | 96.35 | -1063.845 eV | 1.77% | 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.