Sample codes for my book on molecular dynamics simulation
☆292Jan 26, 2026Updated 5 months ago
Alternatives and similar repositories for Molecular-Dynamics-Simulation
Users that are interested in Molecular-Dynamics-Simulation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Graphics Processing Units Molecular Dynamics☆803Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆123Updated this week
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 4 years ago
- A python interface of NEP☆72Oct 27, 2025Updated 8 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆104Jun 12, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- CPU version of NEP☆99Updated this week
- Some scripting tools used for lammps input or output☆69May 19, 2025Updated last year
- A Toolkit for GPUMD&NEP☆159Updated this week
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 7 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆29Feb 8, 2020Updated 6 years ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆75Jun 29, 2026Updated last week
- Tutorials related to GPUMD☆105Apr 18, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆58Updated this week
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Classical molecular simulation code☆173Jul 13, 2024Updated last year
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,978Updated this week
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- ☆79Sep 14, 2023Updated 2 years ago
- Graphics Processing Units Genetic Algorithm☆26Mar 3, 2021Updated 5 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆48Jan 16, 2026Updated 5 months ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- Python code for learning Molecular Dynamics simulations☆53Apr 22, 2026Updated 2 months ago
- ☆23Apr 5, 2025Updated last year
- ☆46Feb 17, 2026Updated 4 months ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 10 months ago
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 2 years ago
- LAMMPS tutorials for Beginners☆481Feb 19, 2023Updated 3 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆168May 24, 2023Updated 3 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆59Jul 15, 2019Updated 6 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- Anharmonic Lattice Dynamics☆189Jul 1, 2026Updated last week
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆34Dec 13, 2024Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆187Oct 17, 2025Updated 8 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Jun 3, 2026Updated last month