RodrigoAVargasHdz's Stars
sgbaird/honegumi
Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.
fevangelista/CHEM532-ElectronicStructure-Notes
Notes on Electronic Structure Theory (CHEM532)
fishjojo/pyscfad
PySCF with auto-differentiation
evaleev/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
theochem/ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
theochem/grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
google/jax
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
felipelewyee/PyNOF
kottmanj/qe-madtequila
Orquestra resource for madness + tequila
MolSSI-BSE/basis_set_exchange
A repository for quantum chemistry basis sets
klarh/flowws-structure-pretraining
Stage-based scientific workflows for pretraining deep learning models on self-assembly data
jacobjinkelly/easy-neural-ode
Code for the paper "Learning Differential Equations that are Easy to Solve"
esa/torchquad
Numerical integration in arbitrary dimensions on the GPU using PyTorch / TF / JAX
maroba/multipoles
A Python package for multipole expansions of electrostatic or gravitational potentials
DifferentiableUniverseInitiative/jax_cosmo
A differentiable cosmology library in JAX
profess-dev/profess-ad
PyTorch-based auto-differentiable orbital-free density functional theory package
PaulLHouston/PESPIP
Mathematica programs for choosing the best basis of permutataionally invariant polynomials for fitting a potential energy surface
humeniuka/becke_multicenter_integration
Numerical molecular integrals on Becke's multicenter grids
EnzymeAD/Enzyme-JAX
pyscf/pyscf
Python module for quantum chemistry
smeerten/ssnake
A program for the analysis of NMR data.
pytorch/botorch
Bayesian optimization in PyTorch
ma921/BASQ
(NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination
sylvainhalle/nserc-latex-template
A LaTeX template for NSERC Discovery Grant applications
patrick-kidger/diffrax
Numerical differential equation solvers in JAX. Autodifferentiable and GPU-capable. https://docs.kidger.site/diffrax/
szquchen/MSA-2.0
Fitting potential energy surface using monomial symmetrization approach