NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
☆135Oct 15, 2026Updated this week
Alternatives and similar repositories for NepTrainKit
Users that are interested in NepTrainKit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Toolkit for GPUMD&NEP☆189Oct 8, 2026Updated last week
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆51Oct 5, 2026Updated last week
- Some scripts for gpumd and nep☆75Aug 18, 2026Updated last month
- ☆15Dec 4, 2024Updated last year
- Graphics Processing Units Molecular Dynamics☆850Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Tutorials related to GPUMD☆118Aug 28, 2026Updated last month
- Material structure processing software based on ASE (Atomic Simulation Environment)☆82Sep 10, 2026Updated last month
- ☆23Apr 5, 2025Updated last year
- A python interface of NEP☆71Oct 27, 2025Updated 11 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆58Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- CPU version of NEP☆105Sep 10, 2026Updated last month
- Deep Potential Evolution Accelerator☆37Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆17Sep 11, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python interface for GPUMD☆36Nov 30, 2022Updated 3 years ago
- Sample codes for my book on molecular dynamics simulation☆296Jan 26, 2026Updated 8 months ago
- Tutorials on atomic simulations related to my research☆32Jun 30, 2022Updated 4 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆106Oct 5, 2026Updated last week
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Anharmonic Lattice Dynamics☆194Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆53Updated this week
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆17Jan 28, 2026Updated 8 months ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 9, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆72Jul 25, 2026Updated 2 months ago
- 🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disord…☆19Oct 10, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 3 weeks ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 months ago
- ☆15Apr 9, 2025Updated last year
- Utility scripts and programs for VASP calculations☆32Sep 22, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A toolkit for automatic calculation and analysis of elastic constants☆14Jun 11, 2025Updated last year
- ☆17Jul 23, 2026Updated 2 months ago
- A CUDA-implementation of linear-scaling quantum transport methods☆29Sep 28, 2023Updated 3 years ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- ABACUS开源软件的中文用户文档☆53Jul 31, 2026Updated 2 months ago
- Some scripts for gpumd and nep☆20Oct 10, 2024Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆34Jul 28, 2025Updated last year