A high-level plotting API for pandas, dask, xarray, and networkx built on HoloViews

A professionally curated list of awesome Conformal Prediction videos, tutorials, books, papers, PhD and MSc theses, articles and open-source libraries.

The largest KG for material science

molSimplify code

Awesome resources on normalizing flows.

An easy, yet comprehensive educational material to learn the concepts of variational formulation for finite element method

Mathematical and computational model of biodegradation and corrosion process of metallic materials

COMSOL implementation of the mesoscopic boundary conditions for nanoscale electromagnetism

DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can…

IQmol is an open source molecular editor and visualization package

⚛️ A module for solving and visualizing the Schrödinger equation.

tool for the import and analysis of electrophoretic NMR spectroscopy data

A package for atom-typing as well as applying and disseminating forcefields

Example notebooks for carrying out various OpenFF tasks

Parameter/topology editor and molecular simulator

Conversion tool for molecular simulations

High level API for using machine learning models in OpenMM simulations

Learning Accurate Decision Trees with Bandit Feedback via Quantized Gradient Descent

Polarisable force field for ionic liquids

Tool to build force field input files for molecular simulation

J-coupling simulation software.

A program for the analysis of NMR data.

Math 128A: Numerical Analysis (Prof. John Strain)

Update in quantum chemistry and (ab initio) molecular dynamics field in machine learning and deep learning.

Solutions to exercises in Numerical Linear Algebra by Trefethen and Bau.