Some scripts for gpumd and nep
☆64Mar 18, 2026Updated last week
Alternatives and similar repositories for tools
Users that are interested in tools 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.☆113Mar 17, 2026Updated last week
- A Toolkit for GPUMD&NEP☆115Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆69Feb 25, 2026Updated last month
- Some examples of GPUMD☆23May 15, 2024Updated last year
- A Python interface for GPUMD☆34Nov 30, 2022Updated 3 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 6 months ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Graphics Processing Units Molecular Dynamics☆739Updated this week
- CPU version of NEP☆91Mar 4, 2026Updated 3 weeks ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆34Jan 6, 2026Updated 2 months ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆42Jan 16, 2026Updated 2 months ago
- Tutorials related to GPUMD☆84Mar 14, 2026Updated last week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆52Mar 13, 2026Updated last week
- A python interface of NEP☆69Oct 27, 2025Updated 4 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- Materials Science Scripts☆13Aug 28, 2025Updated 6 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Deep Potential Evolution Accelerator☆23Updated this week
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- Sample codes for my book on molecular dynamics simulation☆285Jan 26, 2026Updated last month
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 4 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated last year
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Dec 25, 2021Updated 4 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Apr 1, 2025Updated 11 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 3 months ago
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆38Dec 23, 2025Updated 3 months ago
- ☆20Apr 5, 2025Updated 11 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆77Nov 17, 2025Updated 4 months ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆15Feb 11, 2021Updated 5 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆22Aug 27, 2024Updated last year
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Aug 1, 2023Updated 2 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…☆57Jul 15, 2019Updated 6 years ago
- ☆13Dec 14, 2024Updated last year
- 一个简洁高效的 AI 命令行助手，支持对话、命令生成、文件处理。☆17Sep 16, 2025Updated 6 months ago