Atomistic Generative Diffusion
☆15Sep 1, 2026Updated last month
Alternatives and similar repositories for agedi
Users that are interested in agedi 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 last year
- This tutorial was prepared for the BIG-MAP AI school January 2022 by Jonas Busk (jbusk@dtu.dk).☆13Jan 23, 2022Updated 4 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- ☆16Feb 9, 2026Updated 8 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.
- Diffusion Structure Search☆10Jan 9, 2025Updated last year
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 3 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated 2 months ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 5 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Updated this week
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 9 months ago
- ☆10Mar 5, 2025Updated last year
- HIP: Hessians with Interatomic Potentials☆49Sep 8, 2026Updated last month
- ☆11Apr 17, 2025Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆48Sep 23, 2026Updated 3 weeks ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆31Sep 2, 2026Updated last month
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated 2 years ago
- 《设计模式与游戏完美开发》☆10Oct 30, 2018Updated 7 years ago
- Library to dock molecules in crystal structures, including nanoporous materials☆15Sep 14, 2026Updated last month
- 2D chemical structure image recognition toolkit☆12May 6, 2022Updated 4 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 4 months ago
- Python code for mechanistic dataset generation☆24Aug 19, 2025Updated last year
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆34Oct 12, 2026Updated last 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.
- ☆23Dec 10, 2024Updated last year
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Node Equivariant Message Passing Neural Network☆11Jul 4, 2026Updated 3 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- A plugin that helps you create tasks using the Orca Note's tag system☆11Dec 29, 2025Updated 9 months ago
- Cutting and merging sprite images. 切分合并图片☆11Jun 19, 2024Updated 2 years ago
- use interpretable machine learning to explain chemical reactions☆13Oct 9, 2021Updated 5 years ago