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:
- Material structure processing software based on ASE (Atomic Simulation Environment)☆51Updated last week
- Some scripts for gpumd and nep☆20Updated 7 months ago
- Some examples of GPUMD☆22Updated last year
- Some scripts for gpumd and nep☆32Updated last week
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- A Toolkit for GPUMD&NEP☆26Updated last week
- A python interface of NEP☆54Updated 5 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆56Updated this week
- CPU version of NEP☆66Updated 3 weeks ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆29Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆34Updated 3 weeks ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- ☆11Updated last month
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆21Updated last week
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 5 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 4 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
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆25Updated 5 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- ☆48Updated last month
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆30Updated last month
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 10 months ago
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 3 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago