aboys-cb / NepTrainLinks
An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows including perturbation, active learning, single-point energy calculations, and potential training.
☆38Updated 2 months ago
Alternatives and similar repositories for NepTrain
Users that are interested in NepTrain are comparing it to the libraries listed below
Sorting:
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆106Updated last week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated last week
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- Some examples of GPUMD☆23Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- Some scripts for gpumd and nep☆21Updated last year
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- A python interface of NEP☆67Updated last month
- Tutorials related to GPUMD☆73Updated last week
- A Toolkit for GPUMD&NEP☆91Updated last week
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated last week
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Updated 3 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆64Updated 2 weeks ago
- ☆45Updated 7 years ago
- ☆73Updated 8 months ago
- ☆18Updated 8 months ago
- CPU version of NEP☆84Updated this week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆32Updated 2 weeks ago
- A Python interface for GPUMD☆33Updated 3 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Updated 4 years ago
- TDEP Tutorials☆34Updated 6 months ago
- ☆60Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆72Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 7 months ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆37Updated 9 years ago