Bayesian optimization for chemistry
☆19Mar 20, 2024Updated 2 years ago
Alternatives and similar repositories for atlas
Users that are interested in atlas are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Mar 25, 2025Updated last year
- ☆12Apr 12, 2026Updated last month
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆41Dec 17, 2025Updated 5 months 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.
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆28Jun 4, 2018Updated 7 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Feb 14, 2024Updated 2 years ago
- Controlling Jubilees for Science!☆43Apr 23, 2026Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- ☆19Apr 29, 2024Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 3 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.
- A software for automating materials science computations☆38Apr 20, 2026Updated last month
- Python library to drive Pololu Tic stepper motor controllers☆21Mar 30, 2026Updated last month
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆72Nov 25, 2025Updated 6 months ago
- Python module for the qwiic serial control motor driver☆10Mar 19, 2025Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆15Apr 24, 2026Updated last month
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆97Nov 24, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A GitHub Classroom CLI for teachers☆14Feb 12, 2026Updated 3 months ago
- Codebase for controlling and managing the Acceleration Consortium (AC) Training Lab.☆18May 13, 2026Updated 2 weeks ago
- A Python package for calculating molecular features☆229May 18, 2026Updated last week
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated last week
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- ☆31Nov 4, 2024Updated last year
- Main repository for the Modular Autonomous Discovery for Science (MADSci) Framework☆58May 21, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Tutorials for using the pymatgen library☆80May 27, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆15Dec 30, 2025Updated 5 months ago
- scalable multi-fidelity machine learning☆10Jul 16, 2021Updated 4 years ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆24Mar 3, 2023Updated 3 years ago
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated last month
- Probing the limitations of multimodal language models for chemistry and materials research☆24Feb 1, 2026Updated 3 months ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆34Jan 16, 2026Updated 4 months ago