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ase2sprkkr

atomqc

Atomistic Calculations on Quantum Computers

bathfitting

Bath Fitting via Semidefinite relaxation

cfhub1

A package for calculating crystal field parameters in correlated materials

comsuite

ct-hyb

ALPS Hybridization Expansion Matrix Code

e3nn_symm_breaking

Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"

edmftf

Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python 2.7 version).

edrixs

An open source toolkit for simulating RIXS spectra based on ED

feff10

hands-on-quantum-machine-learning-with-python-vol-1

hydra

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

keen_etal_ccgf_2021

maxent

ml_cr

Machine learning method to extract crystal field parameters from thermodynamic data.

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

open-science-prize-2021

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymc-experimental

qiskitglobalsummerschool2022

qite

scikit-quant

softx_2019_95

Machine learning algorithms for many-body quantum systems. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019300974

sqs2poscar

A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.

tb2j

a python package for computing magnetic interaction parameters

uppasd

The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

w2dynamics

A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.