FireWorks and Atomate Tutorial
☆11Jan 25, 2023Updated 3 years ago
Alternatives and similar repositories for FireWorks-Atomate-Tutorial
Users that are interested in FireWorks-Atomate-Tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆27Nov 12, 2024Updated 2 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 7 months ago
- The Beginner's Guide to Digital Chemistry☆20Nov 3, 2025Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- ☆16Jan 22, 2026Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- LLM-agent for catalyst research☆10Jun 12, 2025Updated last year
- Multi-view of text and graph☆11Jul 3, 2025Updated last year
- A plugin for the AiiDA platform providing workflows for calculations with defects☆12Aug 22, 2024Updated 2 years ago
- Material for fMRI training that takes place at Neurospin☆11Mar 9, 2023Updated 3 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 4 months ago
- Automated creation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and multisc…☆98Sep 28, 2026Updated last month
- A remote-controlled RGB LED and spectral sensor for learning statistics, regression, optimization and design of experiments. Web pages, a…☆14Oct 30, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 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.
- Einsum optimization using opt_einsum and PyTorch FX graph rewriting☆22Mar 17, 2022Updated 4 years ago
- A general parser for VASP☆16Updated this week
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- ☆10Dec 27, 2018Updated 7 years ago
- Large Language Model for Catalyst Property Prediction☆29Mar 8, 2024Updated 2 years ago
- ocp models for modeling magnetic materials☆10Dec 11, 2025Updated 11 months ago
- Scanning probe microscopy simulation tools based on CP2K☆15Nov 1, 2026Updated last week
- ☆13Nov 19, 2019Updated 6 years ago
- Python code for Neural Network Quantum States in the Carleo, Troyer style☆12Apr 19, 2019Updated 7 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 code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- Tool for finding atomic environments in crystal structures☆24Mar 6, 2026Updated 8 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆29Aug 14, 2019Updated 7 years 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
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- The official AiiDA plugin for Phonopy☆24Aug 17, 2026Updated 2 months ago
- Provider-independent DSH PDF reading tool powered by MinerU.☆23Nov 5, 2026Updated last week
- AiiDA tutorials web site☆25Oct 2, 2025Updated last year
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 4 years 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.
- ☆16Apr 8, 2025Updated last year
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated 2 years ago
- Tutorial on LLMs and agents☆34Sep 10, 2025Updated last year
- Kinetic Monte Carlo Simulator☆31Jun 18, 2026Updated 4 months ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 years ago
- Thermodynamics of solids in the quasiharmonic approximation.☆40Apr 1, 2026Updated 7 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Updated this week
Are these results useful?