⚗ 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.
Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
A simple script to plot the Planck's law.
Python in the physical chemistry lab
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.
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
A Python package to plot fractional composition diagrams and pH-log c diagrams
Solubility and concentration database of common chemical substances.
UV-vis spectra simulation program from oscillator strength results.
A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.
Physical Chemistry Fun for Python!
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