This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy"** by Junji Zhang, Joshua Pagotto, Tim Gould, and Timothy T. Duignan.
☆49Jun 2, 2024Updated last year
Alternatives and similar repositories for Scalable-Electrolyte-Simulation
Users that are interested in Scalable-Electrolyte-Simulation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆75Apr 5, 2026Updated 3 weeks ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆24Jul 29, 2024Updated last year
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆24Oct 24, 2023Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 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.
- ORB forcefield models from Orbital Materials☆571Mar 18, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A machine learning model for the prediction of charge density.☆14Aug 24, 2024Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆157Mar 25, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- downloads and parses a guitar youtube video to extract the tablature and compile it into a pdf☆14Sep 8, 2025Updated 7 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- ☆66Dec 10, 2025Updated 4 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.
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 3 months ago
- Code for 'Periodic Activation Functions Induce Stationarity' (NeurIPS 2021)☆19Oct 27, 2021Updated 4 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Apr 23, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Apr 24, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Feb 25, 2026Updated 2 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆16Nov 6, 2025Updated 5 months ago
- This repo contains demonstrations of an extensible Crystal Structure Type Recognition Network (CSTRNet), which consists of a variable num…☆14May 21, 2024Updated last year
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆14Mar 12, 2026Updated last month
- 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.
- Python and C++ library to process both experimental and simulation data of colloidal particles.☆15Sep 2, 2021Updated 4 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆211Apr 17, 2026Updated 2 weeks ago
- Repository for the tmQMg-L dataset files.☆16Feb 25, 2026Updated 2 months ago
- A collection of Neural Network Models for chemistry☆189Apr 9, 2026Updated 3 weeks ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- ☆13Feb 11, 2025Updated last year
- Infrastructure to implement and train NNPs☆25Apr 20, 2026Updated last week
- pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.☆12Jun 26, 2024Updated last year
- ☆13Jan 15, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- python library for atomistic machine learning☆95Mar 4, 2026Updated last month
- Solver for pseudo-2D model of Li-ion battery based on Finite difference Method. Incorporation of JAX for the nonlinear solver.☆14Nov 19, 2020Updated 5 years ago
- ☆23Sep 29, 2024Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- Software for Quantifying Mitochondrial Content in Live Cells☆30Jun 9, 2025Updated 10 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 2 months ago