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.
☆51Nov 4, 2026Updated this week
Alternatives and similar repositories for NepTrain
Users that are interested in NepTrain are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆135Updated this week
- ☆15Dec 4, 2024Updated last year
- Tutorials related to GPUMD☆119Aug 28, 2026Updated 2 months ago
- A Toolkit for GPUMD&NEP☆193Oct 30, 2026Updated last week
- ☆23Apr 5, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Some scripts for gpumd and nep☆75Aug 18, 2026Updated 2 months ago
- A python interface of NEP☆71Oct 27, 2025Updated last year
- Graphics Processing Units Molecular Dynamics☆862Updated this week
- ☆15Apr 9, 2025Updated last year
- Material structure processing software based on ASE (Atomic Simulation Environment)☆84Oct 14, 2026Updated 3 weeks ago
- CPU version of NEP (part of GPUMD)☆106Updated this week
- Tutorials on atomic simulations related to my research☆33Jun 30, 2022Updated 4 years ago
- An interpretable pore graph neural network used to predict gas adsorption capacity of nanoporous materials☆12Oct 23, 2026Updated 2 weeks ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- pySED is a tool for calculating Phonon Spectral Energy Density and phonon lifetimes from MD simulation trajectories.☆59Updated this week
- Post-data processing for ShengBTE☆17Nov 8, 2025Updated 11 months ago
- Some scripts for gpumd and nep☆20Oct 10, 2024Updated 2 years ago
- 🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disord…☆20Oct 14, 2026Updated 3 weeks ago
- A Python interface for GPUMD☆36Nov 30, 2022Updated 3 years ago
- ☆11Aug 30, 2020Updated 6 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Updated this week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆17Oct 2, 2026Updated last month
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆86Oct 16, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Commands to run VASP jobs automatically. Pre-processing or post-processing☆10Jan 8, 2024Updated 2 years ago
- Sample codes for my book on molecular dynamics simulation☆297Jan 26, 2026Updated 9 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 3 weeks ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Anharmonic Lattice Dynamics☆198Oct 25, 2026Updated last week
- An Integrated VMD Graphical User Interface for Molecular Packing☆34Dec 28, 2024Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- 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.
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆39May 19, 2026Updated 5 months ago
- Monte Carlo simulator of phonon and heat transport in nanostructures☆27Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆108Updated this week