Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
☆83May 8, 2021Updated 4 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 program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆15Apr 24, 2026Updated last week
- A ready-to-use energy diagram drawing program☆14Nov 23, 2023Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆184Jul 25, 2025Updated 9 months ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 7 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.
- 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
- Quick Reaction Coordinate: normal mode displacement of transition structures☆43Mar 3, 2026Updated 2 months ago
- Semiempirical Extended Tight-Binding Program Package☆783Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Course material for an undergraduate quantum chemistry lab class☆55Aug 28, 2024Updated last year
- Automatic Topological Generator for Framework Structures☆19Mar 20, 2018Updated 8 years ago
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆75Feb 2, 2025Updated last year
- Quantum Chemistry Web Platform☆75Mar 20, 2026Updated last month
- Repository for the code and documentation of EveRplot☆14Jul 20, 2023Updated 2 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.
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- A simple X11 molecular viewer☆23Mar 22, 2026Updated last month
- Tools for the creation of reaction energy diagrams☆74Apr 22, 2026Updated last week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆102Feb 16, 2025Updated last year
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- A python script to plot an energy level diagram from an input file.☆30Nov 24, 2020Updated 5 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 9 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years 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.
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Nov 24, 2025Updated 5 months ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated 2 months ago
- tmQM dataset files☆71Mar 17, 2025Updated last year
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆41Updated this week
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 10 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Implementation of the Reference Interaction-Site Model (RISM) equation☆26Mar 26, 2025Updated last year
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Mar 27, 2026Updated last month
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆24Nov 1, 2016Updated 9 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Apr 14, 2026Updated 2 weeks ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Updated this week