tsitsvero

hodgelaplacians

Hodge/Bochner Laplacians of simplicial complexes, their spectra, higher-order diffusion and random walks

atomistic-software

Tracking citations of atomistic simulation engines

call_py_fort

Call python from fortran

contrast

Jekyll Theme

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

forpy

Forpy - use Python from Fortran

gpytorch

A highly efficient and modular implementation of Gaussian Processes in PyTorch

hamiltorch

PyTorch-based library for Riemannian Manifold Hamiltonian Monte Carlo (RMHMC) and inference in Bayesian neural networks

librascal

A scalable and versatile library to generate representations for atomic-scale learning

molecularGSM

code for single-ended and double-ended molecular GSM

mpi4py

Python bindings for MPI

plot_settings

Python files with plot settings

pyGSM

Thermal and photochemical reaction path optimization and discovery

PYSEQM

an interface to semi-empirical quantum chemistry methods implemented with pytorch

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

qe-feedstock

A conda-smithy repository for qe.

remark

A simple, in-browser, markdown-driven slideshow tool.

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

rotor-gp

Modeling of rotatory motions in molecular crystals

run_scaled

Run an X application scaled via xpra. Useful on hidpi screens.

saddle-dynamics

GP-aided saddle-point molecular dynamics

SHTOOLS

SHTOOLS - Spherical Harmonic Tools

StatProofBook.github.io

The Book of Statistical Proofs

tblite

Light-weight tight-binding framework

tsitsvero

Config files for my GitHub profile.

tsitsvero.github.io

VariationalStiefelOptimizer

Implementation for the paper 'Momentum Stiefel Optimizer, with Applications to Suitably-Orthogonal Attention, and Optimal Transport' (ICLR 2023)

workspace-images

Ready to use docker images for Gitpod workspaces

xtb_prob

Semiempirical Extended Tight-Binding Program Package