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.
☆50Jun 2, 2024Updated 2 years ago
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:
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 5 months ago
- End-to-end formally verified solvers for the general relativistic Maxwell and perfectly hyperbolic general relativistic Maxwell equations…☆24Jul 27, 2026Updated 3 months ago
- ☆16Feb 9, 2026Updated 8 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- End-to-end formally verified solvers for the inviscid Burgers', isotropic viscous Burgers', and full (anisotropic) viscous Burgers' equat…☆16Sep 9, 2026Updated last month
- 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.
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆26Oct 24, 2023Updated 3 years ago
- Langevin Flow Maps.☆13Oct 6, 2026Updated 3 weeks ago
- An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.☆12Oct 22, 2026Updated last week
- A machine learning model for the prediction of charge density.☆14Aug 24, 2024Updated 2 years ago
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- Run-length compressed BWT with LZ77 sampled suffix array☆10Apr 25, 2022Updated 4 years ago
- Trying to build an all in one speech-text language model - a bit like GPT-4o☆22Jun 1, 2024Updated 2 years ago
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- ORB forcefield models from Orbital Materials☆624Sep 26, 2026Updated last month
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆28Jul 29, 2024Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 4 years ago
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- ☆27Jul 30, 2025Updated last year
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 5 months ago
- A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning inter-atomic potentials.☆11May 20, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Some Homebrew formulae.☆11Dec 23, 2020Updated 5 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- ☆68Apr 28, 2025Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Torch-native, batchable, atomistic simulations.☆504Updated this week
- Diffusion models for disordered materials☆24Nov 18, 2025Updated 11 months ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Codes and data for active learning for next-generation battery electrolyte optimization☆16Dec 12, 2025Updated 10 months 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.
- The reference interaction site model integrate calculator☆14Jul 24, 2026Updated 3 months ago
- Chemprop model incorporating the Arrhenius equation at the output to add physics to predictions☆12Aug 15, 2023Updated 3 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Random tidbits.☆13Aug 5, 2025Updated last year
- pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.☆13Jun 26, 2024Updated 2 years ago
- ☆16Jul 21, 2026Updated 3 months ago
- Code for 'Periodic Activation Functions Induce Stationarity' (NeurIPS 2021)☆21Oct 27, 2021Updated 5 years ago