liyuanhe211 / Energy_Diagram_Plotter_CDXMLView external linksLinks
A tool to create pixel-accurate energy diagrams as ChemDraw object
☆73Feb 2, 2025Updated last year
Alternatives and similar repositories for Energy_Diagram_Plotter_CDXML
Users that are interested in Energy_Diagram_Plotter_CDXML are comparing it to the libraries listed below
Sorting:
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Jun 23, 2025Updated 7 months ago
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 2 years ago
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆91Jun 1, 2023Updated 2 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- ☆39Feb 4, 2026Updated last week
- ☆16Feb 10, 2023Updated 3 years ago
- cp2k postprocessing tools☆76Feb 9, 2026Updated last week
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆19Apr 21, 2025Updated 9 months ago
- Deep Potential Evolution Accelerator☆21Updated this week
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- A build recipe for Multiwfn on MacOS☆40Jan 13, 2026Updated last month
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆82May 8, 2021Updated 4 years ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Strain Visualization for Inherently Strained Organic Molecules☆24Apr 29, 2023Updated 2 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆64Feb 6, 2026Updated last week
- A stripped-down set of just antechamber, sqm, and tleap.☆33Sep 20, 2021Updated 4 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Dec 27, 2025Updated last month
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆57Feb 9, 2026Updated last week
- ☆20Feb 1, 2025Updated last year
- Generating Deep Potential with Python☆72Updated this week
- Semiempirical Extended Tight-Binding Program Package☆754Jan 30, 2026Updated 2 weeks ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated 11 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆294Dec 9, 2025Updated 2 months ago
- ☆11Oct 10, 2024Updated last year
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Tool to compute bond and angle force field parameters with the Seminario method☆13Apr 15, 2018Updated 7 years ago
- A python script for PyMol to make protein-ligand interaction images.☆18Apr 1, 2025Updated 10 months ago
- Repository for the code and documentation of EveRplot☆13Jul 20, 2023Updated 2 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆12Feb 1, 2024Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆14Sep 14, 2018Updated 7 years ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 8 years ago