A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
☆12Feb 1, 2024Updated 2 years ago
Alternatives and similar repositories for auto-FOX
Users that are interested in auto-FOX 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 collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Jun 5, 2025Updated last year
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated 2 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- A tool to characterize the local structure of liquid water by geometric order parameters.☆15Jul 31, 2024Updated 2 years ago
- Exercises on Python coding☆73Jul 7, 2022Updated 4 years 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.
- Python code to initialize adsorbates on MOFs☆12May 22, 2023Updated 3 years ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 11 years ago
- Examples for the freud library.☆15Updated this week
- Data and scripts from recent publications☆10Apr 21, 2025Updated last year
- The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations☆10Sep 13, 2020Updated 6 years ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆32Aug 27, 2026Updated 2 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆21Mar 27, 2025Updated last year
- I'm tired of music streaming platforms, so I want to create one for me and my friends☆16Apr 28, 2026Updated 6 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.
- Automatic Topological Generator for Framework Structures☆21Mar 20, 2018Updated 8 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Position Coupling: Improving Length Generalization of Arithmetic Transformers Using Task Structure (NeurIPS 2024) + Arithmetic Transfor…☆16Oct 26, 2025Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- G²RINS is a generative string-and-graph representation for describing complex polymer structures. This package validates G²RINS strings, …☆14Updated this week
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆32Nov 30, 2017Updated 8 years ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆20Jan 2, 2024Updated 2 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Continuous Integration and Continuous developement for scientific applications☆11May 19, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A FilmAffinity web scraper compatible with Letterboxd☆23Mar 2, 2026Updated 8 months ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 6 years ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated 2 years ago
- Master project repository for Gøran Brekke Svaland. Molecular Dynamics using LAMMPS. CLAYFF. REAXFF.☆12May 26, 2015Updated 11 years ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- ☆17Oct 21, 2021Updated 5 years ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 4 years ago
- Faraday is an AI scientist built to work alongside the most productive scientists in drug developement☆18Apr 14, 2026Updated 6 months ago
- ☆35Jul 25, 2025Updated last year
- 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.
- Official implementation of "Non-Local Graph Neural Networks" [TPAMI]☆23Jul 1, 2022Updated 4 years ago
- Fast geometric protein structure comparison☆12Oct 23, 2026Updated 2 weeks ago
- ☆25Oct 30, 2020Updated 6 years ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 3 years ago
- Library for running trials with parameter variation☆14Oct 14, 2018Updated 8 years ago
- SKIRT version 7 -- 3D dust radiative transfer☆15May 8, 2019Updated 7 years ago
Are these results useful?