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:
- 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
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Sep 28, 2026Updated last week
- ☆18Mar 24, 2025Updated 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.
- Python toolkit for molecular dynamics analysis☆46Sep 30, 2026Updated last week
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 6 months ago
- Generate symmetrized force constants☆30Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- 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.
- ☆27Nov 12, 2023Updated 2 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Updated this week
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- ☆10Sep 26, 2025Updated last year
- The latest documentation for the Materials Project.☆16Sep 21, 2026Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆352Oct 2, 2026Updated last week
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 4 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 4 months ago
- Tracking citations of atomistic simulation engines☆28Updated 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.
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated last month
- ☆18Sep 12, 2023Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆37Updated this week
- Material of the seminar "Julia for Materials Modelling"☆31Jun 23, 2023Updated 3 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Sep 29, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆412Sep 15, 2026Updated 3 weeks ago
- ☆32Apr 17, 2022Updated 4 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.
- ab-Initio Configuration Sampling tool kit (abICS)☆20Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated last year
- 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
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year