Chrinide's repositories
aims_cube
Cube File Toolkit for FHI-aims
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
dft-efe
Real-space DFT calculations using Enriched Finite Elements(EFE)
dlno_pyscf
Domain truncated local natural orbital methods
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
Kylin-V
TD-DMRG and VHCI package
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
polymer
quantum chemistry
pyscf
Python module for quantum chemistry
qmd-progress
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
quimb
A python library for quantum information and many-body calculations including tensor networks.
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