Graphics Processing Units Molecular Dynamics
☆771May 15, 2026Updated last week
Alternatives and similar repositories for GPUMD
Users that are interested in GPUMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CPU version of NEP☆96Mar 4, 2026Updated 2 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆119May 13, 2026Updated last week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆73Updated this week
- A python interface of NEP☆71Oct 27, 2025Updated 6 months ago
- Some scripts for gpumd and nep☆73May 11, 2026Updated last week
- 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.
- Sample codes for my book on molecular dynamics simulation☆291Jan 26, 2026Updated 3 months ago
- Some examples of GPUMD☆24May 15, 2024Updated 2 years ago
- A Python interface for GPUMD☆35Nov 30, 2022Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆47Jan 16, 2026Updated 4 months ago
- A Toolkit for GPUMD&NEP☆139Updated this week
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 7 months ago
- Tutorials related to GPUMD☆99Apr 18, 2026Updated last month
- 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.
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆57Apr 27, 2026Updated 3 weeks ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- ☆21Apr 5, 2025Updated last year
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 7 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆97May 13, 2026Updated last week
- Anharmonic Lattice Dynamics☆186Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆140Apr 14, 2026Updated last month
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,933Updated this week
- 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.
- A Python package for manipulating atomistic data of software in computational science☆247May 7, 2026Updated 2 weeks ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆393May 12, 2026Updated last week
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆29Feb 8, 2020Updated 6 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- Public development project of the LAMMPS MD software package☆2,893Updated this week
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆81Apr 20, 2026Updated last month
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆38Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated last week
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 5 months ago
- Quantum chemistry and solid state physics software package☆1,106Updated this week
- Graphics Processing Units Genetic Algorithm☆26Mar 3, 2021Updated 5 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,183May 10, 2026Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆193May 13, 2026Updated last week
- i-PI: a universal force engine☆299Updated this week