Some scripts for gpumd and nep
☆21Oct 10, 2024Updated last year
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:
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 8 months ago
- A Python interface for GPUMD☆35Nov 30, 2022Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Some examples of GPUMD☆24May 15, 2024Updated 2 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆73May 19, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- CPU version of NEP☆97Mar 4, 2026Updated 2 months ago
- Some scripts for gpumd and nep☆73May 11, 2026Updated 2 weeks ago
- Graphics Processing Units Molecular Dynamics☆773Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- ☆14Apr 9, 2025Updated last year
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 5 months 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.☆57Apr 27, 2026Updated 3 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆47Jan 16, 2026Updated 4 months ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆33Jan 24, 2026Updated 4 months ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- ☆17May 12, 2025Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ☆13Dec 14, 2024Updated last year
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆99Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆14Mar 12, 2026Updated 2 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 6 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- A python interface of NEP☆71Oct 27, 2025Updated 6 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆28Dec 30, 2025Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 5 months ago
- Anharmonic Lattice Dynamics☆186May 17, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆17May 9, 2026Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 8 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆42Feb 10, 2026Updated 3 months ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- 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
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 2 months ago