AlexGabourie / gpyumdLinks
A Python interface for GPUMD
☆30Updated 2 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☆22Updated last year
- Some scripts for gpumd and nep☆20Updated 8 months ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆51Updated 2 weeks ago
- Some scripts for gpumd and nep☆32Updated last week
- A Toolkit for GPUMD&NEP☆27Updated 2 weeks ago
- A python interface of NEP☆54Updated 6 months ago
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- CPU version of NEP☆67Updated last month
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆31Updated last year
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆62Updated this week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆35Updated 2 weeks ago
- ☆12Updated 2 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆30Updated 6 months ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆25Updated last month
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 9 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆29Updated 2 months ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆33Updated 9 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆66Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 4 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆25Updated 5 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆128Updated 7 months ago