lenhanpham / OpenThermoLinks
A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry output files (Gaussian, Orca, GAMESS, NWCHEM, CP2K and VASP). OpenThermo implements state-of-the-art methods for computing thermodynamic quantities including Gibbs free energy, enthalpy, entropy, and heat capacities using statistical mechanics…
☆25Updated 2 months ago
Alternatives and similar repositories for OpenThermo
Users that are interested in OpenThermo are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 weeks ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆23Updated last year
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆28Updated 2 months ago
- ☆10Updated 2 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 5 months ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆22Updated last year
- A general linear model for microkinetic catalytic systems.☆10Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 5 months ago
- 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 3 years ago
- Course repository for 06-623☆13Updated 5 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- ARC - Automatic Rate Calculator☆48Updated this week
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆54Updated last year
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- MultiResolution Chemistry☆39Updated 2 weeks ago
- PSA simulation code☆19Updated 2 years ago
- Ideal Adsorbed Solution Theory☆61Updated 4 years ago
- Gibbs-Helmholtz Graph Neural Network☆19Updated 2 years ago
- A Python package for adsorption processes☆29Updated 2 months ago
- Many-body dispersion library☆57Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆28Updated 4 years ago
- Solvent accessible surface area calculation☆20Updated 9 months ago
- A Benchmark Implementation of COSMO-SAC☆72Updated 6 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆16Updated last week
- The Pitzer model for chemical activities and equilibria in aqueous solutions in Python☆17Updated 11 months ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last month