hityingph / supporting-infoView external linksLinks
This GitHub repository contains additional information supporting published manuscripts
☆19Sep 9, 2024Updated last year
Alternatives and similar repositories for supporting-info
Users that are interested in supporting-info are comparing it to the libraries listed below
Sorting:
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated last week
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆64Dec 8, 2025Updated 2 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- ☆13Dec 14, 2024Updated last year
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- A Python interface for GPUMD☆33Nov 30, 2022Updated 3 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 4 months ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Updated this week
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated last month
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- Some examples of GPUMD☆23May 15, 2024Updated last year
- A Toolkit for GPUMD&NEP☆106Feb 3, 2026Updated last week
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆33Jan 6, 2026Updated last month
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Sep 4, 2025Updated 5 months ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Tracking citations of atomistic simulation engines☆27Feb 6, 2026Updated last week
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- potfit force-matching code☆42Feb 21, 2024Updated last year
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 2 months ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 5 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Jul 28, 2025Updated 6 months ago
- ☆12Apr 9, 2025Updated 10 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- Anharmonic Lattice Dynamics☆170Feb 6, 2026Updated last week
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆40Jan 16, 2026Updated 3 weeks ago
- The TurboGAP code☆21Jan 5, 2026Updated last month
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆16Dec 17, 2024Updated last year