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.
☆41Jan 16, 2026Updated last month
Alternatives and similar repositories for NepTrain
Users that are interested in NepTrain are comparing it to the libraries listed below
Sorting:
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Feb 24, 2026Updated last week
- ☆20Apr 5, 2025Updated 11 months ago
- A python interface of NEP☆68Oct 27, 2025Updated 4 months ago
- ☆12Apr 9, 2025Updated 11 months ago
- A Toolkit for GPUMD&NEP☆107Mar 2, 2026Updated last week
- Graphics Processing Units Molecular Dynamics☆735Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆68Feb 25, 2026Updated last week
- Some scripts for gpumd and nep☆62Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated last month
- ☆11Aug 30, 2020Updated 5 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- potfit force-matching code☆42Feb 21, 2024Updated 2 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 2 months ago
- Tutorials related to GPUMD☆81Updated this week
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 6 months ago
- Count rings in a undirected graph.☆18May 6, 2023Updated 2 years ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 8 months ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆50Jun 6, 2025Updated 9 months ago
- Sample codes for my book on molecular dynamics simulation☆284Jan 26, 2026Updated last month
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Aug 23, 2023Updated 2 years ago
- Anharmonic Lattice Dynamics☆173Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- Repository for code featured in "Machine Learning Assisted Optimization Methods for Automated Antenna Design"☆10Dec 28, 2024Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Jun 23, 2025Updated 8 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- Atomistic Manipulation Toolkit☆95Aug 4, 2025Updated 7 months 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…☆57Jul 15, 2019Updated 6 years ago