RodrigoAVargasHdz

RodrigoAVargasHdz's Stars

• sgbaird/honegumi

  Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.

  Language:Python315

• fevangelista/CHEM532-ElectronicStructure-Notes

  Notes on Electronic Structure Theory (CHEM532)

  Language:TeX214

• fishjojo/pyscfad

  PySCF with auto-differentiation

  Language:C6314

• evaleev/libint

  Libint: high-performance library for computing Gaussian integrals in quantum mechanics

  Language:C++22595

• theochem/ModelHamiltonian

  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

  Language:Python2616

• theochem/grid

  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

  Language:Python4317

• google/jax

  Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

  Language:Python29.7k2.7k

• felipelewyee/PyNOF

  Language:Python133

• kottmanj/qe-madtequila

  Orquestra resource for madness + tequila

  Language:Python21

• MolSSI-BSE/basis_set_exchange

  A repository for quantum chemistry basis sets

  Language:Python15344

• klarh/flowws-structure-pretraining

  Stage-based scientific workflows for pretraining deep learning models on self-assembly data

  Language:Python1

• jacobjinkelly/easy-neural-ode

  Code for the paper "Learning Differential Equations that are Easy to Solve"

  Language:Python26531

• esa/torchquad

  Numerical integration in arbitrary dimensions on the GPU using PyTorch / TF / JAX

  Language:Python17737

• maroba/multipoles

  A Python package for multipole expansions of electrostatic or gravitational potentials

  Language:Python3810

• DifferentiableUniverseInitiative/jax_cosmo

  A differentiable cosmology library in JAX

  Language:Python17135

• profess-dev/profess-ad

  PyTorch-based auto-differentiable orbital-free density functional theory package

  Language:Python10

• PaulLHouston/PESPIP

  Mathematica programs for choosing the best basis of permutataionally invariant polynomials for fitting a potential energy surface

  31

• humeniuka/becke_multicenter_integration

  Numerical molecular integrals on Becke's multicenter grids

  Language:Python5

• EnzymeAD/Enzyme-JAX

  Language:C++396

• pyscf/pyscf

  Python module for quantum chemistry

  Language:Python1.2k563

• smeerten/ssnake

  A program for the analysis of NMR data.

  Language:Python1915

• pytorch/botorch

  Bayesian optimization in PyTorch

  Language:Jupyter Notebook3k389

• ma921/BASQ

  (NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination

  Language:Python161

• sylvainhalle/nserc-latex-template

  A LaTeX template for NSERC Discovery Grant applications

  Language:TeX2323

• patrick-kidger/diffrax

  Numerical differential equation solvers in JAX. Autodifferentiable and GPU-capable. https://docs.kidger.site/diffrax/

  Language:Python1.4k124

• szquchen/MSA-2.0

  Fitting potential energy surface using monomial symmetrization approach

  Language:C++134