Some examples of GPUMD
☆24May 15, 2024Updated last year
Alternatives and similar repositories for For_gpumd
Users that are interested in For_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:
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 6 months ago
- A Python interface for GPUMD☆34Nov 30, 2022Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆71Feb 25, 2026Updated last month
- CPU version of NEP☆92Mar 4, 2026Updated last month
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Some scripts for gpumd and nep☆65Updated this week
- Graphics Processing Units Molecular Dynamics☆748Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆34Dec 13, 2024Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆53Apr 2, 2026Updated last week
- A python interface of NEP☆69Oct 27, 2025Updated 5 months ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- ☆11Dec 19, 2016Updated 9 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 5 months ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 7 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- potfit force-matching code☆42Feb 21, 2024Updated 2 years ago
- 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.
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- A Toolkit for GPUMD&NEP☆122Mar 27, 2026Updated 2 weeks ago
- Graphics Processing Units Genetic Algorithm☆26Mar 3, 2021Updated 5 years ago
- Parallel Groebner Basis Computation☆26Mar 21, 2026Updated 3 weeks ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- ☆12Apr 9, 2025Updated last year
- High-performance phase field crystal (PFC) code for generating realistic model systems of polycrystalline graphene.☆16Nov 13, 2018Updated 7 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93Dec 5, 2025Updated 4 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Calculation of the electron-phonon coupling parameter and heat capacities (i.e. all material-specific quantities required for a two-tempe…☆10Jan 24, 2022Updated 4 years ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆32Dec 25, 2021Updated 4 years ago
- A 100-line Matlab code for phonon transport in 1D atomic chain using the NEGF method☆14Nov 5, 2018Updated 7 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Apr 2, 2026Updated last week
- Tutorials related to GPUMD☆88Mar 14, 2026Updated 3 weeks ago
- Calculates transport dynamics of a customizable channel and contact configuration in the Non-Equilibrium Green's Function Formalism☆23Apr 7, 2014Updated 12 years ago