Chrinide's repositories
dispersion_pyscf
PySCF extensions for dispersion calculations
aim2dat
Repository of the aim2dat python package.
aims_cube
Cube File Toolkit for FHI-aims
ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
bagel
Brilliantly Advanced General Electronic-structure Library
BFEE2
binding free energy estimator 2
carmm
Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
CS_CCME_Posts
公众号推送备份
cuGBasis
High performance CUDA/Python Library For Computing Quantum Chemistry Density-Based Descriptors For Larger Systems Using GPUs.
dft-efe
Real-space DFT calculations using Enriched Finite Elements(EFE)
DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
eminus
A pythonic plane wave density functional theory (DFT) code.
entmoot
Multiobjective black-box optimization using gradient-boosted trees
iDefender
iDefender（冰盾 - 终端主动防御系统）
iMonitor
iMonitor（冰镜 - 终端行为分析系统）
koopmans
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
MBX
MBX is an energy and force calculator for many-body models such as the MB-pol model of water.
mrchem
MultiResolution Chemistry
mVMC
A numerical solver package for a wide range of quantum lattice models based on many-variable Variational Monte Carlo method
occ
Open Computational Chemistry in C++
parmoo
Python library for parallel multiobjective simulation optimization
pyscf
Python module for quantum chemistry
pyscf-forge
pyscf-forge is a collection of extensions for pyscf
RelEPro
A utility program to calculate one-electron properties based on the eXact 2-Component (X2C) all-electron quasi-relativistic Hamiltonian and its local approximations.
RIPER-Tools-for-TURBOMOLE
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results