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 last month
Alternatives and similar repositories for OpenThermo
Users that are interested in OpenThermo are comparing it to the libraries listed below
Sorting:
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- ☆44Updated this week
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 5 months ago
- A general linear model for microkinetic catalytic systems.☆10Updated 2 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆28Updated last month
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 4 months ago
- ARC - Automatic Rate Calculator☆46Updated last week
- ☆10Updated 2 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆23Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆21Updated last year
- ☆14Updated 3 weeks ago
- 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
- Course repository for 06-623☆13Updated 5 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
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated 2 weeks ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆16Updated last week
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Updated last year
- Gibbs-Helmholtz Graph Neural Network☆19Updated 2 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years 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
- The database of chemical parameters used with Reaction Mechanism Generator☆118Updated 3 weeks ago
- How-to perform LAMMPS simulations☆16Updated 2 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
- Many-body dispersion library☆57Updated last month
- Learning Molecular Dynamics with LAMMPS☆16Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- MultiResolution Chemistry☆38Updated this week
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last week