Tutorial to learn basic features of atomate2
☆15Sep 17, 2024Updated last year
Alternatives and similar repositories for TutorialAtomate2Forcefields
Users that are interested in TutorialAtomate2Forcefields are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- The latest documentation for the Materials Project.☆13Apr 22, 2026Updated last week
- Library for Crystal Symmetry in Rust☆71Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Apr 14, 2026Updated 2 weeks ago
- ☆17Mar 24, 2025Updated last year
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated 3 weeks ago
- Python toolkit for molecular dynamics analysis☆35Mar 26, 2026Updated last month
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated last month
- Utility scripts and programs for VASP calculations☆23Apr 8, 2026Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- atomate2 is a library of computational materials science workflows☆298Updated 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.
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆85Jul 14, 2025Updated 9 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- ☆126Apr 18, 2026Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆29Mar 20, 2026Updated last month
- ☆10Sep 26, 2025Updated 7 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Generate symmetrized force constants☆27Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆26Nov 12, 2023Updated 2 years ago
- ☆18Sep 12, 2023Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 3 months ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Updated this week
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 2 years ago
- ab-Initio Configuration Sampling tool kit (abICS)☆20Dec 13, 2025Updated 4 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Apr 20, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆379Feb 19, 2026Updated 2 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 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.
- Code for automated fitting of machine learned interatomic potentials.☆145Updated this week
- ☆30Apr 17, 2022Updated 4 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- Ten quick tips to finish that manuscript that's 90% complete.☆13Mar 30, 2022Updated 4 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago