BingqingCheng / Compute-absolute-Gibbs-free-energyLinks
This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations using the thermodynamic integration method.
☆29Updated 5 years ago
Alternatives and similar repositories for Compute-absolute-Gibbs-free-energy
Users that are interested in Compute-absolute-Gibbs-free-energy are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- ☆71Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆39Updated 10 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- ☆31Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- ☆19Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Defect analysis modules for pymatgen☆59Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Phonons from ML force fields☆23Updated 4 months ago
- ☆44Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- 2017-09-26 Linux source.☆20Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week