aboys-cb / NepTrain
An automated toolkit for training neural network potentials (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows including perturbation, active learning, single-point energy calculations, and potential training.
☆12Updated last month
Alternatives and similar repositories for NepTrain:
Users that are interested in NepTrain are comparing it to the libraries listed below
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆31Updated last month
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆29Updated last week
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆25Updated 5 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆28Updated 2 months ago
- Some examples of GPUMD☆22Updated 9 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆26Updated 11 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Updated 5 years ago
- A Toolkit for GPUMD&NEP☆15Updated this week
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆26Updated 2 months ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆26Updated 4 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆27Updated last month
- Interfacial Phonon code☆25Updated 2 years ago
- Some scripts for gpumd and nep☆19Updated 4 months ago
- A Python interface for GPUMD☆30Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆64Updated 10 months ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- Post-processing of electron-phonon coupling calculations from Abinit☆16Updated 4 years ago
- A python interface of NEP☆50Updated 2 months ago
- Massively parallel vibrational mode calculator.☆23Updated 6 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated last week
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆31Updated 10 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆44Updated this week
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆29Updated 8 years ago
- Tools for Phono(3)py power users.☆32Updated last year