Lists (10)
Starred repositories
A lightweight ab initio molecular dynamics simulation program
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Access large archives as a filesystem efficiently, e.g., TAR, RAR, ZIP, GZ, BZ2, XZ, ZSTD archives
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Differentiable, Hardware Accelerated, Molecular Dynamics
Automated chemical reaction networking with long-timescale kinetic simulations in Julia
A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)
A function decorator, that rewrites the bytecode, to enable goto in Python
A machine learning compiler for GPUs, CPUs, and ML accelerators
Library for specialized dense and sparse matrix operations, and deep learning primitives.
Fully validating pure-python CP2K input file tools including preprocessing capabilities
A generic implementation of tensor einsum in Fortran.
PyMOL.app for finding PyMOL in Finder of Mac OS X
DFTB+ general package for performing fast atomistic simulations
Zero-copy MPI communication of JAX arrays, for turbo-charged HPC applications in Python ⚡
add the influence of external field to REANN model
OpenMM plugin to define forces with neural networks
Intel MKL linear algebra backend for Julia
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
