bigd4 / PyNEPLinks
A python interface of NEP
☆61Updated 8 months ago
Alternatives and similar repositories for PyNEP
Users that are interested in PyNEP are comparing it to the libraries listed below
Sorting:
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆72Updated this week
- A Toolkit for GPUMD&NEP☆43Updated last week
- A Python interface for GPUMD☆32Updated 2 years ago
- CPU version of NEP☆72Updated 4 months ago
- Tutorials related to GPUMD☆44Updated 4 months ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆58Updated 2 weeks ago
- Tutorials on atomic simulations related to my research☆30Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆61Updated 4 months ago
- ☆48Updated 11 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆40Updated this week
- Some examples of GPUMD☆23Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- ☆43Updated 7 years ago
- ASE interface for fully constant potential with VASP☆35Updated 11 months ago
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated last year
- 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☆130Updated last week
- Anharmonic Lattice Dynamics☆161Updated last week
- ☆17Updated 5 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Some scripts for gpumd and nep☆20Updated 11 months ago
- A grain boundary generation code☆74Updated 2 years ago
- ☆29Updated 2 years ago
- ☆57Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago