Chrinide's repositories
aPBE0
ML model for predicting the optimal exact exachange ratio to be used in the PBE0 functional
BDF-Manual
Documentation of BDF quantum chemistry program package
boltztrap2_aims_utils
pymatgen Boltztrap2 interface with FHI-aims
CalcUS
Quantum Chemistry Web Platform
cMBDF
convolutional MBDF via fast fourier transforms
CP2K_BASIS
collection of basis sets for CP2K
dftd3_old
A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods DFT-D3
DRACO
Dynamic Radii Adjustment for COntinuum Solvation
dyson
Dyson equation solvers for electron propagator methods
elastool_aims
ElasTool for FHI-aims
ElemCo.jl
Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
emc_aims
Effective Mass Calculator for Semiconductors for FHI-aims
freud
Powerful, efficient particle trajectory analysis in scientific Python.
Frog
FROm molecular dynamics to second harmonic Generation
G2
📊 The concise and progressive visualization grammar.
LICHEM
This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is also present for standard point-charge based force fields, pure MM, and pure QM calculations.
MOFSimplify
The MOF website for property prediction and community engagement.
molecules
Common molecule fragments for visualization in Avogadro
NobelGasPES
Supplementary information for papers
NRLMOL_utility_codes
Some utility codes for NRLMOL and FLOSIC codes
posym
Point symmetry analysis tool for theoretical chemistry objects
Py_xDH
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
spectrafit
📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
TAMM
Tensor Algebra for many-body methods