microsoft / aiida-pyscfLinks
AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)
☆23Updated last year
Alternatives and similar repositories for aiida-pyscf
Users that are interested in aiida-pyscf are comparing it to the libraries listed below
Sorting:
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆24Updated last week
- Quantum systems containing matrix elements for second quantized solvers☆10Updated last year
- Superconductors material dataset☆26Updated 2 years ago
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- A lightweight ab initio molecular dynamics simulation program☆46Updated last year
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated this week
- jobflow is a library for writing computational workflows.☆117Updated this week
- Awesome AI for chemistry papers☆40Updated 2 years ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆32Updated last week
- A unified platform for theoretical and computational chemists☆18Updated last month
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆22Updated 3 years ago
- do the Fourier transform using the method of Padé approximants☆23Updated last year
- Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.☆10Updated last month
- Natural language computational chemistry command line interface.☆46Updated 2 years ago
- PySCF website and documentation☆37Updated 2 months ago
- funsies is a lightweight workflow engine 🔧☆41Updated 4 years ago
- Monte Carlo simulations of magnetic systems in Python☆12Updated 6 years ago
- Machine Learned Interatomic Potential Tools☆24Updated 2 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆43Updated 3 weeks ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- ☆26Updated 2 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Quantum-Integrated Multi-PhYsics☆27Updated 2 weeks ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12Updated last year
- Quantum Chemistry course resources available on github and other platforms☆53Updated last year
- Implementation of Forward Laplacian algorithm in JAX☆93Updated last month
- Jupyter Book source files for MSD summer research internship.☆20Updated 2 years ago
- Python tools for quantum chemical calculations☆21Updated last year
- Read journal RSS feeds and tweet selected entries☆58Updated 6 months ago