⚗ A package useful for chemistry written in Python
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Updated
Apr 24, 2024 - Python
⚗ A package useful for chemistry written in Python
Educational ipython source code for applied thermodynamics.
Unsupervised learning of atomic scale dynamics from molecular dynamics.
A mini-course offered to Undergrad chemistry students
A framework for 3D molecular fields calculations
Python in the physical chemistry lab
Tools for doing stepwise algebra in an on paper like manner using SymPy.
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Solubility and concentration database of common chemical substances.
A simple script to plot the Planck's law.
Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
A Python package to plot fractional composition diagrams and pH-log c diagrams
This package intends to generate a quantitative metric in how similar IR plots of carbohydrate conformers. In addition, there are graphical functionalities to display molecular data.
Using Python to solve thermodynamic cubic equations of state
A M.Sc project for classifying mineral spectra taken by handheld LIBS measurements using Python and the Keras framework.
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.
My MSc thesis: Molecular movies and geometry reconstruction using Coulomb explosion imaging. EDIT: Perfect 2^8 = 256 commits means I should never commit to this repo again.
Thrust curve modelling tool for hybrid NOs rockets
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