microsoft / aiida-pyscf
AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)
☆20Updated last month
Alternatives and similar repositories for aiida-pyscf:
Users that are interested in aiida-pyscf are comparing it to the libraries listed below
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆21Updated this week
- Machine Learned Interatomic Potential Tools☆19Updated this week
- PySCF website and documentation☆26Updated 3 weeks ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 8 months ago
- Molecular and crystal electromagnetic properties☆18Updated 2 weeks ago
- ☆10Updated 4 months ago
- ☆27Updated 4 months ago
- Tight binding molecular dynamics code to model carbon structures (linear carbon chains, fullerenes, graphene, etc.)☆10Updated 7 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆15Updated 3 years ago
- ☆12Updated 6 years ago
- a python package for reduced density matrix techniques☆15Updated 4 years ago
- Python tools for quantum chemical calculations☆17Updated last year
- Reusable DFT Grids for the Masses☆13Updated last year
- The main repository of Open Quantum Platform (OpenQP)☆31Updated last month
- A modern C++ library for high-performance configuration interaction methods☆15Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆27Updated this week
- Library first implementation of the D3 dispersion correction☆59Updated last month
- A lightweight ab initio molecular dynamics simulation program☆39Updated 9 months ago
- variational free-energy of dense hydrogen☆12Updated last year
- Quantum systems containing matrix elements for second quantized solvers☆10Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆17Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆29Updated last week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆14Updated this week
- Awesome AI for chemistry papers☆24Updated last year
- A modular electronic structure theory code☆21Updated 6 years ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆16Updated 7 months ago
- MPI parallelization for PySCF☆33Updated 2 months ago
- ☆14Updated 7 months ago
- ☆13Updated 5 months ago