Alternatives and similar repositories for py3nj:

Users that are interested in py3nj are comparing it to the libraries listed below

• niklasschmitz / ad-kernels
  Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"
  ☆12Updated last year
• y1xiaoc / fwdlap
  Forward mode laplacian implemented in JAX tracer
  ☆29Updated 2 months ago
• buwantaiji / FermiFlow
  Ab-initio simulation of interacting fermions with equivariant normalizing flow.
  ☆34Updated 2 years ago
• JuliaMolSim / ASE.jl
  Julia Bindings for Atomic Simulation Environment
  ☆37Updated 4 years ago
• EverettYou / AutoregressiveStatMech
  Autoregressive model for solving statistical mechanics problems
  ☆11Updated 4 years ago
• MP-Gadget / pmesh
  Particle Mesh in Python
  ☆27Updated 4 months ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆65Updated 8 months ago
• BoothGroup / GPSKet
  GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.
  ☆16Updated 2 months ago
• mfherbst / juliacon_dft_workshop
  A mathematical look on density-functional theory and DFTK
  ☆34Updated 3 years ago
• JuliaMatSci / LearnHartreeFock.jl
  Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
  ☆20Updated 4 years ago
• susilehtola / HelFEM
  Finite element methods for electronic structure calculations on small systems
  ☆37Updated last week
• fermiflow / hydrogen
  variational free-energy of dense hydrogen
  ☆12Updated last year
• fermiflow / CoulombGas
  Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.
  ☆15Updated last year
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆27Updated this week
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 4 years ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated this week
• ACEsuit / ACE1.jl
  Atomic Cluster Expansion for Modelling Invariant Atomic Properties
  ☆22Updated 3 weeks ago
• mfherbst / julia-for-materials
  Material of the seminar "Julia for Materials Modelling"
  ☆30Updated last year
• lin-lin / 2018Fall_275
  Mathematical Introduction to Electronic Structure Theory
  ☆46Updated 6 years ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆41Updated 4 years ago
• refraction-ray / admc
  Infinite order automatic differentiation for Monte Carlo with unnormalized probability distribution
  ☆23Updated 2 years ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆36Updated 2 years ago
• maxxxzdn / jax-geometric
  Implementation of various equivariant models in JAX
  ☆12Updated last year
• ChemAI-Lab / ofdft_nflows
  Nomalizing flows for orbita-free DFT
  ☆10Updated 7 months ago
• ACEsuit / ACE.jl
  Parameterisation of Equivariant Properties of Particle Systems
  ☆65Updated 4 months ago
• cesmix-mit / InteratomicPotentials.jl
  Contains methods and types for a variety of interatomic potentials.
  ☆27Updated 5 months ago
• JuliaMolSim / Libxc.jl
  Julia bindings to the libxc library for exchange-correlation functionals
  ☆22Updated last month
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• jeffminlin / vmcnet
  Flexible, general-purpose VMC framework, built on JAX.
  ☆26Updated last week
• Chemellia / ChemistryFeaturization.jl
  Interface package for featurizing atomic structures
  ☆42Updated last year