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) | 7.082 | 7.129 | 17.347 | 97.18 | 93.65 | 114.91 | - | - | Download CIF |
| MACE | P-1 (2) | 6.958 | 7.135 | 16.990 | 97.74 | 92.70 | 114.18 | -552.474 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 7.043 | 7.047 | 17.155 | 96.99 | 93.33 | 115.16 | -68436.864 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 7.088 | 7.133 | 17.362 | 97.17 | 93.64 | 114.90 | -549.907 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.859 | 7.003 | 17.341 | 97.20 | 93.08 | 112.98 | -552.445 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.857 | 6.940 | 17.519 | 96.07 | 92.93 | 114.26 | -68436.831 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.933 | 6.963 | 17.810 | 96.51 | 93.55 | 112.98 | -549.836 eV | 1.43% | 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.