A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
☆95May 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for ai2-kit
Users that are interested in ai2-kit 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 package to process electrochemical results from atomistic simulations.☆17Jul 14, 2025Updated 10 months ago
- A command line toolkit to simplify batch tasks generation and execution.☆21May 9, 2026Updated 2 weeks ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated 3 months ago
- XMU Chenglab Wiki☆103Jul 7, 2025Updated 10 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated 2 years ago
- Towards production ready dataverse docker deployment.☆12Nov 8, 2024Updated last year
- DeePMD-kit plugin for various graph neural network models☆55May 18, 2026Updated last week
- A Python package for manipulating atomistic data of software in computational science☆248May 18, 2026Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆56Oct 21, 2025Updated 7 months ago
- Python tools to handle CP2K output files☆50May 18, 2026Updated last week
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57May 18, 2026Updated last week
- 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.
- ☆68Oct 8, 2024Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆32Oct 30, 2022Updated 3 years ago
- 2nd generation of the Deep Potential GENerator☆40May 6, 2026Updated 2 weeks ago
- ASE interface for fully constant potential with VASP☆44Oct 14, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆43May 15, 2026Updated last week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆196Apr 7, 2026Updated last month
- Generating Deep Potential with Python☆74May 8, 2026Updated 2 weeks ago
- ☆30Jan 4, 2026Updated 4 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆386May 12, 2026Updated 2 weeks ago
- 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.
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆29Jul 26, 2024Updated last year
- ☆24Jun 16, 2025Updated 11 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆35Nov 10, 2024Updated last year
- Deep Potential Evolution Accelerator☆27Apr 7, 2026Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- Python Cp2k interface☆103Jun 7, 2022Updated 3 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.
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- 新生入学培训资料☆18Oct 2, 2022Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆138Updated this week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆99Updated this week
- InvDesFlow for the inverse design of high-temperature superconducting materials, integrating generative models, stability models, superco…☆19Apr 8, 2026Updated last month
- Quantum chemistry and solid state physics software package☆1,118Updated this week