Material structure processing software based on ASE (Atomic Simulation Environment)
☆79Jul 17, 2026Updated this week
Alternatives and similar repositories for GPUMD-Wizard
Users that are interested in GPUMD-Wizard are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Some examples of GPUMD☆24May 15, 2024Updated 2 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 9 months ago
- A Python interface for GPUMD☆36Nov 30, 2022Updated 3 years ago
- Some scripts for gpumd and nep☆20Oct 10, 2024Updated last year
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- CPU version of NEP☆100Jul 7, 2026Updated 2 weeks ago
- Some scripts for gpumd and nep☆74Jul 13, 2026Updated last week
- Graphics Processing Units Molecular Dynamics☆813Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆125Updated this week
- A python interface of NEP☆73Oct 27, 2025Updated 8 months ago
- A Toolkit for GPUMD&NEP☆162Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆59Jul 3, 2026Updated 2 weeks ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tutorials on atomic simulations related to my research☆32Jun 30, 2022Updated 4 years ago
- Tutorials related to GPUMD☆108Apr 18, 2026Updated 3 months ago
- ☆23Apr 5, 2025Updated last year
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Jun 3, 2026Updated last month
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆47Jan 16, 2026Updated 6 months ago
- Anharmonic Lattice Dynamics☆190Updated this week
- Study, Explore and Visualize Collision Cascades☆21Dec 12, 2022Updated 3 years ago
- ☆14Apr 9, 2025Updated last year
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆17Mar 11, 2020Updated 6 years ago
- 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.
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆105Jun 12, 2026Updated last month
- ☆15Dec 4, 2024Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆26Dec 17, 2025Updated 7 months ago
- ☆14Dec 14, 2024Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 8 months ago
- Deep Potential Evolution Accelerator☆33Jul 7, 2026Updated 2 weeks ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Sample codes for my book on molecular dynamics simulation☆294Jan 26, 2026Updated 5 months ago
- ☆47Sep 16, 2025Updated 10 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.☆39May 15, 2026Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 7 years ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Updated this week