An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆260Apr 27, 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.☆198Feb 5, 2026Updated 2 months ago
- ABACUS开源软件的中文用户文档☆44Updated this week
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆13Jan 21, 2025Updated last year
- MCP tools to connect LLMs and ABACUS jobs☆23Apr 7, 2026Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Apr 16, 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.
- 2nd generation of the Deep Potential GENerator☆40Apr 13, 2026Updated 2 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated last year
- A Python package for manipulating atomistic data of software in computational science☆246Apr 20, 2026Updated last week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Apr 20, 2026Updated last week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,916Apr 23, 2026Updated last week
- do the performance test of ABACUS☆21Updated this week
- ☆18Mar 30, 2026Updated last month
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆386Apr 15, 2026Updated 2 weeks ago
- Ab initio tight binding simuation package☆39Dec 3, 2025Updated 4 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.
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated last month
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆16Updated this week
- Graphics Processing Units Molecular Dynamics☆757Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆110Mar 19, 2026Updated last month
- ☆115Jan 27, 2026Updated 3 months ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆327Oct 7, 2024Updated last year
- DeepModeling community content☆93Dec 25, 2025Updated 4 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆195Apr 16, 2026Updated last week
- 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.
- 《现代量子化学》汉化版☆178Mar 29, 2026Updated last month
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last month
- ☆14Mar 18, 2025Updated last year
- Reinforced dynamics☆52Mar 31, 2025Updated last year
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 3 months ago
- ☆46Oct 5, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆35Nov 10, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 3 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.
- ☆14Apr 9, 2025Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆55Oct 21, 2025Updated 6 months ago
- ab-initio nonadiabatic molecular dynamics program☆121May 21, 2024Updated last year
- Amateurish molecular electronic structure program.(for linux)☆24Nov 1, 2016Updated 9 years ago
- Quantum chemistry and solid state physics software package☆1,101Updated this week
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago