An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆296Oct 25, 2026Updated this week
Alternatives and similar repositories for abacus-develop
Users that are interested in abacus-develop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆209Oct 7, 2026Updated 3 weeks ago
- do the performance test of ABACUS☆29Sep 16, 2026Updated last month
- ABACUS开源软件的中文用户文档☆54Jul 31, 2026Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Oct 23, 2026Updated last week
- ☆17Feb 26, 2026Updated 8 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 6 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆13Jan 21, 2025Updated last year
- 2nd generation of the Deep Potential GENerator☆43Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,073Updated this week
- Interactive command-line pre/post-processing copilot for the ABACUS DFT software (GPL-3.0)☆40Oct 1, 2026Updated 3 weeks ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- A Python package for manipulating atomistic data of software in computational science☆255Updated this week
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 7 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.
- Ab initio tight binding simuation package☆42Oct 22, 2026Updated last week
- Graphics Processing Units Molecular Dynamics☆859Updated this week
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆23Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆228Sep 18, 2026Updated last month
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆403Sep 17, 2026Updated last month
- ☆15Jul 28, 2026Updated 3 months ago
- Quantum chemistry and solid state physics software package☆1,235Updated this week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆347Oct 7, 2024Updated 2 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.
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- ☆21Updated this week
- Deep Potential Evolution Accelerator☆41Oct 22, 2026Updated last week
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆23Jul 17, 2026Updated 3 months ago
- ☆119Jan 27, 2026Updated 9 months ago
- i-PI: a universal force engine☆322Updated this week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- 《现代量子化学》汉化版☆199Sep 8, 2026Updated last month
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆84Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DeepModeling community content☆98Updated this week
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆19Apr 11, 2024Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆124Oct 12, 2026Updated 2 weeks ago
- ☆15Apr 9, 2025Updated last year
- Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)☆346Oct 20, 2026Updated last week
- Phonon code☆505Updated this week
- Python module for quantum chemistry☆1,711Updated this week