plrodolfo / FluidFreeEnergyforLAMMPSLinks
Fluid-phase Free-energy Calculation package for LAMMPS
☆28Updated 3 years ago
Alternatives and similar repositories for FluidFreeEnergyforLAMMPS
Users that are interested in FluidFreeEnergyforLAMMPS are comparing it to the libraries listed below
Sorting:
- ☆16Updated 11 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Examples demonstrating how to reproduce the results in the paper.☆64Updated last year
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆39Updated 3 weeks ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- ☆45Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- ☆48Updated 3 weeks ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Generate random alloys and compute various properties☆62Updated 11 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 11 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 2 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Constant potential method in LAMMPS☆52Updated 2 years ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- A collection of crystal structures from first-principles simulations☆35Updated 5 years ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 5 years ago
- [UNMAINTAINED] Lammps data file creation☆28Updated 7 years ago
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago