hadriennu Goto Github PK

Name: Hadrien

Type: User

Bio: I am a postdoc at Institut des Sciences du calcul et des Données at Sorbonne Université.

Location: Paris, France

Hadrien's Projects

A collection of B-spline tools in Julia

Benchmarking, testing, and development tools for differential equations and scientific machine learning (SciML)

Documentation for the DiffEq differential equations and scientific machine learning (SciML) ecosystem

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

Tentative start for floppyMD

Statistical inference of Generalized Langevin Equation using Expectation-Maximization algorithm

Krylov methods for linear problems, eigenvalues, singular values and matrix functions

A set of integrators for the Langevin equation.

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A unified framework for machine learning collective variables for enhanced sampling simulations

Simple Molecular Dynamics simulation scripts, calculating Lennard-Jones potential and integrating the forces of motion in 1D and 3D.

:spider_web: Mesh optimization, mesh smoothing.

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Simple finite element assemblers

The Base interface of the SciML ecosystem

Solvers for stochastic differential equations which connect with the scientific machine learning (SciML) ecosystem

Python 3 tool suite for the computation of position dependent memory kernels from time series.