Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.
☆86Jul 11, 2026Updated 2 weeks ago
Alternatives and similar repositories for chem-diagrams
Users that are interested in chem-diagrams are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Publication-quality molecular graphics.☆578Updated this week
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Updated this week
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆200May 14, 2026Updated 2 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.
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 3 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 7 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆55Jul 8, 2026Updated 2 weeks ago
- ORCA Python Interface☆181Updated this week
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆24Apr 7, 2026Updated 3 months ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 3 years ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated 3 weeks ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks 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.
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆125Updated this week
- ☆83Jul 13, 2026Updated last week
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Apr 21, 2026Updated 3 months ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆21Jul 12, 2026Updated 2 weeks ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Updated this week
- Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user inte…☆18Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 3 months ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 4 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 efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation☆69Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A Terminal Molecular Viewer Based on Unicode☆144May 10, 2026Updated 2 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated 3 weeks ago
- Cookiecutter for setting up python projects with uv that just work☆29Jul 7, 2026Updated 2 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months 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 comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.☆17Mar 24, 2026Updated 4 months ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 2 months ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆184Jul 25, 2025Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 6 months ago
- Repository for the code and documentation of EveRplot☆15May 17, 2026Updated 2 months ago
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Jul 16, 2026Updated last week