Fluid-phase Free-energy Calculation package for LAMMPS
☆29Feb 3, 2022Updated 4 years ago
Alternatives and similar repositories for FluidFreeEnergyforLAMMPS
Users that are interested in FluidFreeEnergyforLAMMPS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- ☆117Oct 13, 2022Updated 4 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- LAMMPS inputs and data files☆311Oct 9, 2024Updated 2 years ago
- Calculating thermal conductivity based on the dump of MD simulation☆11Dec 16, 2025Updated 10 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆20Mar 6, 2026Updated 8 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- A Graphene and Graphite Forcefield for LAMMPS☆14Jun 19, 2019Updated 7 years ago
- ☆15Dec 17, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆37Dec 13, 2024Updated last year
- Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations☆15Mar 16, 2020Updated 6 years ago
- Files used in tutorials☆47Apr 26, 2020Updated 6 years ago
- 针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。☆51Jun 9, 2021Updated 5 years ago
- A collection of crystal structures from first-principles simulations☆43Apr 9, 2020Updated 6 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆15Mar 11, 2020Updated 6 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 14 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Some scripting tools used for lammps input or output☆69May 19, 2025Updated last year
- A Python library and command line interface for automated free energy calculations☆95Updated this week
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- MDDG is a lightweight Python code that allows MD trajectories to be visualised in terms of disconnectivity graphs.☆12Jul 23, 2026Updated 3 months ago
- Beginner LAMMPS tutorials in Jupyter notebooks — lattice energy, tension and compression, grain boundaries, fracture, and polymer chains☆504Jul 19, 2026Updated 3 months ago
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆17Aug 18, 2020Updated 6 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Sep 21, 2026Updated last month
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 8 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆46Sep 4, 2025Updated last year
- ☆22Aug 25, 2023Updated 3 years ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago
- ☆12Sep 24, 2024Updated 2 years ago
- A Python/Fortran order parameter analysis library☆14Dec 22, 2020Updated 5 years ago