⚗ A package useful for chemistry written in Python
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
A simple script to plot the Planck's law.
YetAnotherSimulationSuite.jl (YASS). A simulation suite for atomic simulations in Julia.
Thrust curve modelling tool for hybrid NOs rockets
A framework for 3D molecular fields calculations
Using Python to solve thermodynamic cubic equations of state
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.
A Python package to plot fractional composition diagrams and pH-log c diagrams
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Density Functional Theory (DFT) meets Machine Learning for a Computational Materials Science project. This work is published in the journal Theoretical Chemistry Accounts.
Solubility and concentration database of common chemical substances.
A M.Sc project for classifying mineral spectra taken by handheld LIBS measurements using Python and the Keras framework.
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