Pinned Repositories
FSSH
Tully's fewest switches surface hopping
hf-tutorial
improved-Davidson-Algorithm
A demonstration code to show semi-empirical preconditioning Davidson Algorithm
libcint
general GTO integrals for quantum chemistry
NeuralPLexer
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
pyscf_TDDFT_ris
TDDFT-ris for PySCF
ris-precond-Davidson
davidson method with various preconditioners
TDDFT-ris
A plugin for Turbomole input file to invoke the TDDFT-ris method
TDDFT_Davidson
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
John-zzh's Repositories
John-zzh/pyscf_TDDFT_ris
TDDFT-ris for PySCF
John-zzh/TDDFT_Davidson
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
John-zzh/improved-Davidson-Algorithm
A demonstration code to show semi-empirical preconditioning Davidson Algorithm
John-zzh/FSSH
Tully's fewest switches surface hopping
John-zzh/ris-precond-Davidson
davidson method with various preconditioners
John-zzh/TDDFT-ris
A plugin for Turbomole input file to invoke the TDDFT-ris method
John-zzh/hf-tutorial
John-zzh/libcint
general GTO integrals for quantum chemistry
John-zzh/NeuralPLexer
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
John-zzh/openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
John-zzh/CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
John-zzh/ddpm_flax
ddpm with flax implementation
John-zzh/gen-rtp
John-zzh/misato-dataset
John-zzh/pymol-save-gro
Save gro files from within PyMOL
John-zzh/pyscf
Python module for quantum chemistry
John-zzh/xtb_ase
A fully featured ASE calculator for xTB