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Username    Luthaf
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18 projects

chemiscope

Last released

Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules

metatensor-torch

Last released

TorchScript bindings for metatensor

metatensor-learn

Last released

Building blocks for the atomistic machine learning models based on PyTorch and NumPy

metatensor-operations

Last released

Operations to manipulate metatensor data types

metatensor-core

Last released

Python bindings for metatensor

vesin-torch

Last released

Computing neighbor lists for atomistic system, in TorchScript

vesin

Last released

Computing neighbor lists for atomistic system

sphericart-torch

Last released

TorchScript bindings to sphericart

sphericart-jax

Last released

JAX bindings to sphericart

sphericart

Last released

Fast calculation of spherical harmonics

shiftml

Last released

Predictions of chemical shieldings using machine learning

torch-pme

Last released

Particle-mesh based calculations of long-range interactions in PyTorch

patacrep

Last released

Songbook compilation chain

metatrain

Last released

Atomistic models using metatensor

metatensor

Last released

Self-describing sparse tensor data format for atomistic machine learning and beyond

chemfiles

Last released

Read and write computational chemistry files

wigners

Last released

Compute Wigner 3j and Clebsch-Gordan coefficients

skcosmo

Last released

A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory

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