⚗ A package useful for chemistry written in Python
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Updated
Sep 15, 2024 - Python
⚗ 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
A simple script to plot the Planck's law.
Thrust curve modelling tool for hybrid NOs rockets
A framework for 3D molecular fields calculations
Python in the physical chemistry lab
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
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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