A Python tool for local chemical space exploration of any structure based on their 3D geometry
☆11Oct 4, 2024Updated last year
Alternatives and similar repositories for chemspax
Users that are interested in chemspax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- ☆19Aug 4, 2024Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 8 months ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆15Apr 24, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- 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
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated last month
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 3 years ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- ☆18Jul 29, 2024Updated last year
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Aug 16, 2022Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Python toolkit for molecular dynamics analysis☆38Updated this week
- 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.
- code for ZStruct-2☆16Aug 31, 2024Updated last year
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 5 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Mar 8, 2021Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- A flexible (Python-based) quantum program compiler☆17Updated this 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.
- ☆62Oct 9, 2025Updated 8 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.☆22Jul 8, 2022Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 4 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆60Jun 10, 2026Updated 3 weeks ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jun 27, 2026Updated last week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 3 weeks 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.
- ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software packa…☆20Feb 16, 2023Updated 3 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆68Sep 10, 2025Updated 9 months ago
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 6 months ago