Periodic local MP2 ● active
Periodic local MP2 (KPNOMP2, kdOSVMP2) for PySCF. Projects
Periodic double-hybrid DFT ● active
Molecular and k-point periodic double-hybrid DFT for PySCF. 
Lithium in graphitic carbon ◆ completed
Benchmark of DFT and wavefunction methods for lithium intercalation and diffusion in molecular models of graphitic anodes. Manuscript in preparation. 
Local-correlation ML ◆ completed
Pre-registered test of whether local-correlation intermediates can predict CCSD(T) energies, with negative results reported at full weight. 
SCS-MP2 on molecular crystals ◆ completed
Data behind Liang, Ye, Berkelbach, J. Phys. Chem. Lett. 14, 10435 (2023) — periodic SCS-MP2 on the X23 molecular crystals. 
Second cumulant of the electron density ◆ completed
Data pipeline and analysis behind Hait*, Liang*, Head-Gordon, J. Chem. Phys. 154, 074109 (2021) — DFT electron-density benchmark. 
TEM diffraction calculator ◆ completed
Selected-area electron diffraction simulator in pymatgen (Materials Project), merged as PR #1817. 