digital-chemistry-laboratory / multiwfn-mac-buildView external linksLinks
A build recipe for Multiwfn on MacOS
☆40Jan 13, 2026Updated last month
Alternatives and similar repositories for multiwfn-mac-build
Users that are interested in multiwfn-mac-build are comparing it to the libraries listed below
Sorting:
- A homebrew formula for Multiwfn☆25Jan 18, 2026Updated 3 weeks ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Jun 23, 2025Updated 7 months ago
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 7 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated 10 months ago
- ☆28Nov 4, 2024Updated last year
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- ☆14Feb 28, 2022Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 10 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆57Feb 9, 2026Updated last week
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated last year
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37May 8, 2023Updated 2 years ago
- Tutorials for DeepModeling projects.☆16Apr 3, 2025Updated 10 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Dec 27, 2025Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆294Dec 9, 2025Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Feb 1, 2026Updated 2 weeks ago
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆73Feb 2, 2025Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 4 months ago
- 视觉萌芽-基于OpenCV的视频隐藏帧检测方法研究☆18Mar 29, 2021Updated 4 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 9 months ago
- ☆21Jun 15, 2021Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆78Updated this week
- Developer repository for the LATTE code☆49Feb 5, 2026Updated last week
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago