FrancisBlackLee
Follow
simulation
DScribe is a python package for creating machine learning descriptors for atomistic systems.
NWChem: Open Source High-Performance Computational Chemistry
Physical Optics Propagation in Python
An open-source Python library providing utilities for simulating diffraction
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…
An adaptive and distributed-memory parallel implementation of the immersed boundary (IB) method
QUICK: A GPU-enabled ab intio quantum chemistry software package
Official Repository for the Uni-Mol Series Methods
Interactive electron optical simulation of a TEM
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
ADflow is a finite volume RANS solver tailored for gradient-based aerodynamic design optimization.
Domain specific library for electronic structure calculations
Parallel algorithms and data structures for tree-based adaptive mesh refinement (AMR) with arbitrary element shapes.
The Sandia Engineering Analysis Code Access System (SEACAS) is a suite of preprocessing, postprocessing, translation, and utility applications supporting finite element analysis software using the …