MolSSI / QCEngineLinks
Quantum chemistry program executor and IO standardizer (QCSchema).
☆185Updated last month
Alternatives and similar repositories for QCEngine
Users that are interested in QCEngine are comparing it to the libraries listed below
Sorting:
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆163Updated last month
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆152Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- Molecular Orbital PACkage☆147Updated last month
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆129Updated 2 weeks ago
- Molecular structure optimizer☆120Updated 2 years ago
- automated reaction profile generation☆183Updated 2 weeks ago
- i-PI: a universal force engine☆263Updated 2 weeks ago
- A repository for quantum chemistry basis sets☆173Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆189Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- Conversion tool for molecular simulations☆203Updated last year
- Tinker: Software Tools for Molecular Design☆142Updated last month
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆174Updated 3 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- A hierarchical, component based molecule builder☆192Updated last week
- Combining Psi4 and Numpy for education and development.☆369Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆111Updated 3 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A plugin to use Nvidia GPU in PySCF package☆204Updated this week
- molSimplify code☆192Updated this week
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- A collection of Nerual Network Models for chemistry☆142Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated 11 months ago