A Python interface for GPUMD
☆33Nov 30, 2022Updated 3 years ago
Alternatives and similar repositories for gpyumd
Users that are interested in gpyumd are comparing it to the libraries listed below
Sorting:
- Some examples of GPUMD☆23May 15, 2024Updated last year
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 5 months ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Material structure processing software based on ASE (Atomic Simulation Environment)☆68Feb 25, 2026Updated last week
- CPU version of NEP☆91Jan 25, 2026Updated last month
- A python interface of NEP☆68Oct 27, 2025Updated 4 months ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- Some scripts for gpumd and nep☆62Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Graphics Processing Units Molecular Dynamics☆735Updated this week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated last month
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- ☆20Apr 5, 2025Updated 11 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- A Toolkit for GPUMD&NEP☆107Mar 2, 2026Updated last week
- Graphics Processing Units Genetic Algorithm☆26Mar 3, 2021Updated 5 years ago
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 6 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Feb 24, 2026Updated last week
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- ☆12Apr 9, 2025Updated 10 months ago
- ☆13Dec 14, 2024Updated last year
- 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
- The TurboGAP code☆21Updated this week
- ☆11Sep 16, 2024Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆39Updated this week
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- ☆14Mar 2, 2023Updated 3 years ago
- Collection of some analytical bond order potentials ( listed in the LAMMPS format) from literature☆17Dec 12, 2022Updated 3 years ago
- Anharmonic Lattice Dynamics☆173Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93Dec 5, 2025Updated 3 months ago
- SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group o…☆30Apr 29, 2025Updated 10 months ago