Repositories
wcwitt/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
wcwitt/lammps
Public development project of the LAMMPS MD software package
wcwitt/kokkos-kernels
Kokkos C++ Performance Portability Programming Ecosystem: Math Kernels - Provides BLAS, Sparse BLAS and Graph Kernels
wcwitt/matbench-speed
wcwitt/real-space-electrostatic-sum
wcwitt/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
wcwitt/ACEpotentials-Tutorial
wcwitt/JuliaMolSim.github.io
The website of the JuliaMolSim organisation
wcwitt/cblas-prototypes
wcwitt/ACEpotentials.jl
A complete pack of cards, all aces
wcwitt/ACEmd.jl
wcwitt/ACE1x.jl
Experimental features for ACE1.jl
wcwitt/acesuit.github.io
Website and docs
wcwitt/lammps-user-pace
wcwitt/JuLIP.jl
Julia Library for Interatomic Potentials
wcwitt/ace.cpp
Experimental C++ routines for the ACE basis
wcwitt/HAL_lib
wcwitt/ACEfit.jl
Generic Codes for Fitting ACE models
wcwitt/TimerOutputs.jl
Formatted output of timed sections in Julia
wcwitt/MolSim
Registry for Molecular Simulation Packages
wcwitt/Elemental.jl
Julia interface to the Elemental linear algebra library.
wcwitt/ACEData
wcwitt/ACE1docs.jl
User Documentation for ACEsuit
wcwitt/IPFitting.jl
Fitting of NBodyIPs
wcwitt/deft
wcwitt/scipy
Scipy library main repository
wcwitt/airss-docs.github.io
wcwitt/f90wrap
F90 to Python interface generator with derived type support
wcwitt/PROFESS-1
PRinceton Orbital-Free Electronic Structure Software