⚗ 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
Defines an Algebraic equation which can be rearranged using SymPy.
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
A simple script to plot the Planck's law.
Solubility and concentration database of common chemical substances.
A Python package to plot fractional composition diagrams and pH-log c diagrams
Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
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
Thrust curve modelling tool for hybrid NOs rockets
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.
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