jkitchin / s20-06681Links
Data science and machine learning in chemical engineering
☆23Updated 5 years ago
Alternatives and similar repositories for s20-06681
Users that are interested in s20-06681 are comparing it to the libraries listed below
Sorting:
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆24Updated 2 years ago
- Course repository for 06-623☆13Updated 5 years ago
- Spring 2017 Chemical and Reaction Engineering☆12Updated 8 years ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Literate Programming Examples for Chemical Engineering Analysis☆14Updated 2 years ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆19Updated last year
- Advanced Chemical Engineering Thermodynamics☆22Updated 7 years ago
- Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.☆38Updated 11 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- Electronegativity equilibration model for atomic partial charges☆19Updated 2 weeks ago
- Computational Methods in Chemical Engineering (UMass Lowell, Spring 2024); Prof. Valmor F. de Almeida.☆41Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated 2 weeks ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- Chemical kinetics with tensorflow. Use tensorflow deep learning platform to numerically calculate chemical rate equations for chemical ki…☆14Updated 3 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- ☆10Updated 4 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 2 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆17Updated last year
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- ☆44Updated 3 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Jupyter Book source files for MSD summer research internship.☆19Updated 2 years ago