A package to process electrochemical results from atomistic simulations.
☆17Jun 5, 2026Updated 4 months ago
Alternatives and similar repositories for ECToolkits
Users that are interested in ECToolkits 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 command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆100Updated this week
- A command line toolkit to simplify batch tasks generation and execution.☆23Aug 6, 2026Updated 2 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 6 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An algorithm for electrochemical PCET simulations in which NQEs are explicitly treated by PIMC combined with a constrained GC-HMC samplin…☆11Jun 18, 2025Updated last year
- ☆10Feb 10, 2022Updated 4 years ago
- ML potentials via transfer learning☆30Updated this week
- Data efficient active learning for machine learning potentials☆20Sep 24, 2026Updated last month
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆53Jan 21, 2026Updated 9 months ago
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆28Jun 5, 2026Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆36Oct 8, 2026Updated 3 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.
- XMU Chenglab Wiki☆110Sep 28, 2026Updated last month
- ☆50Sep 16, 2025Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆200Jul 21, 2026Updated 3 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- i-PI: a universal force engine☆13May 12, 2026Updated 5 months ago
- Fast, hackable neural-network force fields and molecular dynamics in JAX.☆47Updated this week
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated last month
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years 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.
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆33Feb 14, 2025Updated last year
- Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena☆10Jul 17, 2026Updated 3 months ago
- ☆16Sep 11, 2026Updated last month
- Crystallographic files of common materials, elements, oxides, for visualization in Avogadro☆20Updated this week
- Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"☆11Apr 20, 2026Updated 6 months ago
- An application for generating customizable slabs and interfaces for first-principles simulations.☆12Aug 26, 2026Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- A GROMACS implementation of the ClayFF force field☆44Dec 28, 2022Updated 3 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.
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated 3 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- ☆20Nov 19, 2024Updated last year
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆21Jan 18, 2024Updated 2 years ago
- [MOVED → atlas-nano/codes/tree/main/2pt-legacy] Two phase approximation (solid + gas) for performing thermodynamic calculations on liquid…☆11Jul 20, 2026Updated 3 months ago
- DeePMD-kit plugin for various graph neural network models☆57Updated this week