The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-based simulations with Monte Carlo methods.
☆44Jan 22, 2026Updated last month
Alternatives and similar repositories for feasst
Users that are interested in feasst are comparing it to the libraries listed below
Sorting:
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Updated this week
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆47Feb 11, 2026Updated 3 weeks ago
- A collection of crystal structures from first-principles simulations☆37Apr 9, 2020Updated 5 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 6 months ago
- ☆15Feb 17, 2019Updated 7 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Aug 14, 2019Updated 6 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Feb 24, 2026Updated last week
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Apr 12, 2018Updated 7 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- ☆56Feb 25, 2026Updated last week
- perl script of Materials Studio☆25Apr 23, 2023Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Feb 24, 2023Updated 3 years ago
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆52Oct 21, 2025Updated 4 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆18Nov 21, 2019Updated 6 years ago
- HMM implementation featuring Deal.II (FE) and LAMMPS (MD)☆19Mar 20, 2022Updated 3 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Updated this week
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- A software tool based on Monte Carlo methods, ZENO computes material properties at nanoscale.☆21Sep 17, 2024Updated last year
- 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…☆25Oct 19, 2022Updated 3 years ago
- Fast PBC wrapping and unwrapping for VMD☆24Nov 25, 2024Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆93Updated this week
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated this week
- ☆10Sep 16, 2020Updated 5 years ago
- ☆13Dec 17, 2025Updated 2 months ago
- Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of p…☆13Feb 26, 2024Updated 2 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆16Dec 17, 2024Updated last year
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 2 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- A Python/Fortran order parameter analysis library☆13Dec 22, 2020Updated 5 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Nov 14, 2025Updated 3 months ago