Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
☆87May 8, 2021Updated 5 years ago
Alternatives and similar repositories for mechaSVG
Users that are interested in mechaSVG are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- A Python program for creating energy profile.☆15Nov 10, 2023Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆79Feb 2, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated last month
- 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.
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆187Jul 25, 2025Updated last year
- Automatic Topological Generator for Framework Structures☆21Mar 20, 2018Updated 8 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Feb 20, 2021Updated 5 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations in protein-protein and protein-ligand systems☆11Mar 30, 2022Updated 4 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆13Aug 28, 2023Updated 3 years ago
- Parsers and algorithms for computational chemistry logfiles☆433Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- 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.
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- Semiempirical Extended Tight-Binding Program Package☆876Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆38Jun 16, 2026Updated 4 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated 2 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆38Sep 23, 2026Updated last month
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 8 months ago
- Course material for an undergraduate quantum chemistry lab class☆57Aug 28, 2024Updated 2 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years 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.
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- Quantum Chemistry Web Platform☆75Sep 19, 2026Updated last month
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆104Feb 16, 2025Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- energetic sorting of conformer rotamer ensembles☆11Sep 12, 2022Updated 4 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- ☆17Jul 28, 2022Updated 4 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A tool to select a subset of most representative conformers from a large conformational ensemble.☆13Jun 17, 2026Updated 4 months ago
- Python code to initialize adsorbates on MOFs☆12May 22, 2023Updated 3 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Oct 27, 2026Updated last week
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 11 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆13Dec 4, 2023Updated 2 years ago
- A Python package to assist with parameterization and construction of all-atomistic polymer simulations☆18Feb 11, 2025Updated last year
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 3 weeks ago