Principal Interacting Orbital
☆18Jul 19, 2022Updated 4 years ago
Alternatives and similar repositories for PIO
Users that are interested in PIO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 3 months ago
- ☆19Jul 25, 2022Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆51Jul 14, 2026Updated last month
- Autoregressive model for solving statistical mechanics problems☆11Mar 19, 2021Updated 5 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.
- Seamless Numpy-UBlas interoperability☆13Aug 6, 2018Updated 8 years ago
- ☆11Mar 16, 2020Updated 6 years ago
- Main repository for the CP-PAW code☆12Aug 16, 2026Updated 2 weeks ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Python code for Neural Network Quantum States in the Carleo, Troyer style☆12Apr 19, 2019Updated 7 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 2 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 3 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.
- Testing using AI and ML techniques to solve quantum systems☆15Aug 22, 2022Updated 4 years ago
- Electronic structure code using G0W0 and GW0 calculations for realistic materials☆11Aug 24, 2020Updated 6 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 8 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated 2 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- The Beginner's Guide to Digital Chemistry☆21Nov 3, 2025Updated 10 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years 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.
- High-performance Qiskit features backed by Julia. A Python front end to algorithms using Pauli and Fermionic operators implemented in Jul…☆14Updated this week
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated 2 years ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 years ago
- 一键下载B站收藏夹所有视频。☆18Sep 7, 2021Updated 4 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Density matrix embedding theory for periodic systems☆20Dec 3, 2021Updated 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.
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- (停止更新)B站收藏夹列表保存程序。用于拯救以"已失效视频"为标题的视频☆18Jul 12, 2022Updated 4 years ago
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated last year
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆18Jan 16, 2021Updated 5 years ago
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆13Mar 25, 2019Updated 7 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 3 months ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 5 months ago