soap-tastes-ok / thermo-ml
Thermodynamics powered by Machine Learning
☆10Updated 4 years ago
Alternatives and similar repositories for thermo-ml
Users that are interested in thermo-ml are comparing it to the libraries listed below
Sorting:
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆18Updated last week
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆17Updated 3 months ago
- An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)☆11Updated last year
- Phase classification of the Ising model with an Artificial Neural Network☆8Updated 6 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Pyth…☆60Updated last month
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆12Updated 6 months ago
- Derivation and construction of a thermodynamic phase diagram for ternary alloy systems with 2 or 3 phases☆18Updated 4 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated this week
- Useful Python modules for Thermodynamics and Thermochemistry☆36Updated last month
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Updated 7 years ago
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆22Updated 9 months ago
- ☆43Updated last week
- Python script to plot periodic trends as a heat map over the periodic table of elements☆95Updated last year
- Computational Chemistry☆19Updated 5 years ago
- The database of chemical parameters used with Reaction Mechanism Generator☆106Updated last week
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆21Updated last week
- ARC - Automatic Rate Calculator☆45Updated last week
- A wrapper for many computational codes of thermal conductivity☆25Updated 2 years ago
- A package for plotting and manipulating 1D spectra☆11Updated 9 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆143Updated 3 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆23Updated 3 years ago
- ☆18Updated last year
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆20Updated 6 years ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆72Updated 2 months ago
- Educational ipython source code for applied thermodynamics.☆73Updated 5 years ago
- Atomistic Manipulation Toolkit☆36Updated last month
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆37Updated last week