A homebrew formula for Multiwfn
☆30Jan 18, 2026Updated 5 months ago
Alternatives and similar repositories for homebrew-multiwfn
Users that are interested in homebrew-multiwfn 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 build recipe for Multiwfn on MacOS☆48Jan 13, 2026Updated 5 months ago
- ☆17Feb 10, 2023Updated 3 years ago
- Molecular graph deep sets learning for mixture property modeling.☆35Jan 28, 2025Updated last year
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 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.
- Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.☆14Jan 17, 2025Updated last year
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- ☆13Mar 16, 2026Updated 3 months ago
- Install script collection for open-source software☆14May 24, 2026Updated last month
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated last year
- ☆13Jul 22, 2025Updated 11 months ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 3 months 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.
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Git Cheat Sheet for you all☆13Feb 7, 2023Updated 3 years ago
- Kosmos technical report figures, validation code, and reproducible analyses☆29Nov 4, 2025Updated 7 months ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Aug 1, 2023Updated 2 years ago
- Another Twitter stream PHP library to retrieve filtered tweets on hot.☆11Jul 16, 2017Updated 8 years ago
- This is an example code based on a simple N-body simulation written in C++ which can be used to demonstrate the functionality of the Inte…☆18Apr 26, 2021Updated 5 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- porousGasificationFoam for reacting flow through porous media. OpenFOAM-8 equivalent (release day) at https://github.com/btuznik/porousG…☆19Jun 8, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The course materials for "Machine Learning in Chemistry 101"☆89Oct 19, 2020Updated 5 years ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆21Aug 20, 2025Updated 10 months ago
- Library first implementation of the D3 dispersion correction☆85Jun 18, 2026Updated 2 weeks ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆14Oct 21, 2024Updated last year
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆36May 11, 2026Updated last month
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated 2 weeks 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.
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆43Jun 22, 2026Updated last week
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆198Apr 7, 2026Updated 2 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 2 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Jun 24, 2026Updated last week
- ChatGPDB Service☆12Mar 30, 2023Updated 3 years ago