Tutorials related to GPUMD
☆84Mar 14, 2026Updated last week
Alternatives and similar repositories for GPUMD-Tutorials
Users that are interested in GPUMD-Tutorials are comparing it to the libraries listed below
Sorting:
- A Toolkit for GPUMD&NEP☆112Mar 14, 2026Updated last week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆69Feb 25, 2026Updated 3 weeks ago
- Graphics Processing Units Molecular Dynamics☆739Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆113Updated this week
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 8 months ago
- Some scripts for gpumd and nep☆63Mar 14, 2026Updated last week
- ☆12Apr 9, 2025Updated 11 months ago
- CPU version of NEP☆91Mar 4, 2026Updated 2 weeks ago
- ☆13Dec 14, 2024Updated last year
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆34Jan 6, 2026Updated 2 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Sample codes for my book on molecular dynamics simulation☆284Jan 26, 2026Updated last month
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Mar 13, 2026Updated last week
- Some examples of GPUMD☆23May 15, 2024Updated last year
- ☆19May 30, 2019Updated 6 years ago
- Deep Potential Evolution Accelerator☆23Updated this week
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Anharmonic Lattice Dynamics☆178Updated this week
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years 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
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated last week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- ☆11Dec 19, 2016Updated 9 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 6 months ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 3 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆42Mar 1, 2026Updated 2 weeks ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 6 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Mar 11, 2026Updated last week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆92Mar 9, 2026Updated last week
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated last month
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- ML potentials via transfer learning☆26Mar 13, 2026Updated last week