Abravene / Python-Notebooks-for-Physical-Chemistry
Interactive Python Notebooks for Physical Chemistry
☆27Updated last year
Alternatives and similar repositories for Python-Notebooks-for-Physical-Chemistry:
Users that are interested in Python-Notebooks-for-Physical-Chemistry are comparing it to the libraries listed below
- eChem: Jupyter book on theoretical chemistry☆96Updated 3 weeks ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆58Updated last month
- VMD plugin for manipulating topology information☆34Updated last week
- Automated reaction pathway search for gas-phase molecules☆50Updated this week
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆43Updated 8 months ago
- General purpose tools for high-throughput catalysis☆87Updated 6 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- Python Library for Automating Molecular Simulations☆67Updated this week
- ☆105Updated 2 years ago
- ☆31Updated last month
- A collection of Python codes to calculate physical properties from molecular dynamics simulations.☆14Updated 4 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆49Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- ☆58Updated this week
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- ☆34Updated last month
- ☆57Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 5 months ago
- LAMMPS input from lammpstutorials.github.io☆32Updated 3 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆10Updated last month
- Gromacs to Lammps simulation converter☆72Updated last year
- Classical molecular simulation code☆133Updated 6 months ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆34Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆62Updated last week
- LAMMPS tutorials for both beginners and advanced users☆108Updated last month
- ☆25Updated this week
- A framework for processing adsorption data and isotherm fitting☆66Updated last week