Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
☆13Mar 27, 2026Updated 7 months ago
Alternatives and similar repositories for ABACUS-Pseudopot-Nao-Square
Users that are interested in ABACUS-Pseudopot-Nao-Square are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆23Updated this week
- ☆17Feb 26, 2026Updated 8 months ago
- do the performance test of ABACUS☆29Sep 16, 2026Updated last month
- Node Equivariant Message Passing Neural Network☆12Jul 4, 2026Updated 3 months ago
- This is an active learning framework that uses single-ended growing string method and neural networks to build machine learning forcefiel…☆14Sep 5, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ABACUS开源软件的中文用户文档☆54Jul 31, 2026Updated 2 months ago
- ☆11Jan 31, 2025Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Oct 23, 2026Updated last week
- Example code for a differentiable Numerical Renormalization Group☆10Feb 2, 2022Updated 4 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)☆13May 3, 2024Updated 2 years ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆23Jul 17, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆21Updated this week
- Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification☆10Sep 24, 2026Updated last month
- SOC integrals generator with atomic mean field approximation☆12Apr 26, 2026Updated 6 months ago
- pyblock3: an efficient python block-sparse tensor library☆30Sep 17, 2026Updated last month
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆296Updated this week
- ☆132Jul 7, 2026Updated 3 months ago
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 6 months ago
- Python-based plane wave density functional theory code for educational purposes☆35Jul 23, 2026Updated 3 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Collection of commonly used Green's functions and utilities☆21Oct 19, 2026Updated last week
- A plugin for the AiiDA platform providing workflows for calculations with defects☆12Aug 22, 2024Updated 2 years ago
- A library of density matrix embedding theory (DMET).☆43Jan 26, 2025Updated last year
- Julia code for the computation of Wannier functions☆23Nov 30, 2018Updated 7 years ago
- Generating Deep Potential with Python☆79Updated this week
- Syntax definitions for the Modelica language☆12Apr 12, 2021Updated 5 years ago
- ☆12May 13, 2023Updated 3 years ago
- ☆25Updated this week
- Density matrix embedding theory for periodic systems☆19Dec 3, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆19Apr 11, 2024Updated 2 years ago
- A modern DFT + DMFT computation framework☆20Oct 2, 2025Updated last year
- Python bindings for TBLIS☆19Sep 14, 2026Updated last month
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated last year
- Defining requirements formally and checking them when simulating☆15Feb 14, 2025Updated last year
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months ago
- MoPyRegtest: A Python enabled simple regression testing framework for Modelica models☆12May 31, 2026Updated 4 months ago