pauliacomi / pyGAPSLinks
A framework for processing adsorption data and isotherm fitting
☆78Updated 8 months ago
Alternatives and similar repositories for pyGAPS
Users that are interested in pyGAPS are comparing it to the libraries listed below
Sorting:
- ☆48Updated 3 weeks ago
- ☆45Updated 5 years ago
- Ideal Adsorbed Solution Theory☆59Updated 4 years ago
- ☆39Updated 10 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- General purpose tools for high-throughput catalysis☆97Updated 5 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Classical molecular simulation code☆144Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last week
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated last month
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆42Updated 4 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- ☆111Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated 2 weeks ago
- A Benchmark Implementation of COSMO-SAC☆70Updated 5 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆78Updated last week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- ☆39Updated 3 weeks ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆44Updated 4 years ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago