Tutorial to learn basic features of atomate2
☆15Sep 17, 2024Updated 2 years ago
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:
- Python scripts for generating moiré lattices in twisted bilayer 2D materials and creating TMDC nanotubes.☆11Oct 13, 2024Updated 2 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 14, 2026Updated 2 weeks ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 3 years ago
- Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.☆11May 16, 2025Updated last year
- ☆18Mar 24, 2025Updated last year
- Generate symmetrized force constants☆31Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 6 months ago
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 11 months 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.
- ☆11Dec 10, 2023Updated 2 years ago
- Python toolkit for molecular dynamics analysis☆50Oct 19, 2026Updated last week
- ☆10Sep 26, 2025Updated last year
- The latest documentation for the Materials Project.☆16Oct 19, 2026Updated last week
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- ☆27Nov 12, 2023Updated 2 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆257Oct 19, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆358Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Tracking citations of atomistic simulation engines☆28Oct 6, 2026Updated 3 weeks ago
- A Python library for transforming structures by performing atomic substitutions.☆12Jul 9, 2018Updated 8 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 5 months ago
- Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files f…☆15Apr 20, 2026Updated 6 months ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 5 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- ☆12Sep 21, 2026Updated last month
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆15Jun 22, 2026Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- ab-Initio Configuration Sampling tool kit (abICS)☆20Oct 6, 2026Updated 3 weeks ago
- ☆18Sep 12, 2023Updated 3 years ago
- Ten quick tips to finish that manuscript that's 90% complete.☆13Mar 30, 2022Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆39Oct 22, 2026Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated 2 years ago