⚗ A package useful for chemistry written in Python

A python package for Abel and inverse Abel transforms

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Educational ipython source code for applied thermodynamics.

A mini-course offered to Undergrad chemistry students

Tools for doing stepwise algebra in an on paper like manner using SymPy.

This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ

Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia

Python in the physical chemistry lab

YetAnotherSimulationSuite.jl (YASS). A simulation suite for atomic simulations in Julia.

A simple script to plot the Planck's law.

Thrust curve modelling tool for hybrid NOs rockets

A framework for 3D molecular fields calculations

A Python package to plot fractional composition diagrams and pH-log c diagrams

Density Functional Theory (DFT) meets Machine Learning for a Computational Materials Science project. This work is published in the journal Theoretical Chemistry Accounts.

AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

Using Python to solve thermodynamic cubic equations of state

MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery

Solubility and concentration database of common chemical substances.

Some summaries for lectures of the RW/CSE curriculum

A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.

A M.Sc project for classifying mineral spectra taken by handheld LIBS measurements using Python and the Keras framework.

UV-vis spectra simulation program from oscillator strength results.

This notebook predicts the three lattice constants of the Perovskite compound. Here, the anion is the Oxygen atom. The feature vector is composed of the atomic radii of two cations and the Goldschmidt tolerance factor.

A repo for some tables I use in classes

A collection of Python-code that I use/have been using for my work in neutron diffraction, molecular magnetism and as a TA in physical chemistry

A collection of Python tools and notebooks for solving chemistry problems. Features include data analysis, molecular visualization, and predictive modeling using libraries such as NumPy, Pandas, and RDKit. Designed to support studies and projects in analytical, organic, and computational chemistry.

Chemistry Fun for Python!

QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.

Stochastic chemical kinetics using Gillespie algorithm and chemical master equation, application to enzyme kinetics