bigd4 / PyNEPLinks
A python interface of NEP
☆54Updated 5 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.☆56Updated this week
- A Toolkit for GPUMD&NEP☆26Updated this week
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- A Python interface for GPUMD☆30Updated 2 years ago
- CPU version of NEP☆66Updated 3 weeks ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆51Updated last week
- ☆11Updated last month
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- Some scripts for gpumd and nep☆20Updated 7 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆34Updated 3 weeks 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 5 years ago
- Some scripts for gpumd and nep☆32Updated this week
- ☆48Updated last month
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- Visualize vibrational modes from VASP calculations☆41Updated 4 months ago
- Some examples of GPUMD☆22Updated last year
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 5 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- ☆26Updated 2 years ago
- ☆41Updated 6 years ago
- ASE interface for fully constant potential with VASP☆34Updated 7 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- ☆41Updated 7 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆20Updated last week
- ☆50Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆28Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago