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) | 6.187 | 10.711 | 26.819 | 79.13 | 89.03 | 82.88 | - | - | Download CIF |
| MACE | P-1 (2) | 6.152 | 10.974 | 25.980 | 78.41 | 89.60 | 83.84 | -1223.949 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.021 | 10.599 | 26.319 | 79.04 | 89.15 | 83.31 | -117073.270 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 6.188 | 10.735 | 26.874 | 79.14 | 89.07 | 82.96 | -1219.790 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.158 | 10.989 | 25.943 | 78.05 | 89.62 | 84.05 | -1223.950 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.006 | 10.555 | 26.161 | 78.42 | 88.27 | 83.48 | -117073.348 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.213 | 10.725 | 26.803 | 78.59 | 89.15 | 82.76 | -1219.765 eV | 0.17% | 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.