electronic-structure topic
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
KKR
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
QuAcK
QuAcK: a software for emerging quantum electronic structure methods
SPARC
Simulation Package for Ab-initio Real-space Calculations
mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Cube-Toolz
Python tool to manipulate Gaussian cube files
Perovskite-Electronic-Structure-Feature-Python
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
atoMEC
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
atomistic-software
Tracking citations of atomistic simulation engines