MolSSI / QCEngineLinks
Quantum chemistry program executor and IO standardizer (QCSchema).
☆182Updated 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.☆162Updated 2 weeks ago
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆152Updated 2 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆128Updated last week
- Molecular Orbital PACkage☆147Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- A repository for quantum chemistry basis sets☆172Updated 3 months ago
- molSimplify code☆189Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆113Updated last week
- Molecular structure optimizer☆118Updated 2 years ago
- Tinker: Software Tools for Molecular Design☆140Updated last week
- automated reaction profile generation☆181Updated 3 weeks ago
- Conversion tool for molecular simulations☆199Updated 11 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆184Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- i-PI: a universal force engine☆258Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- Collective variables library for molecular simulation and analysis programs☆223Updated this week
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆174Updated this week
- Library first implementation of the D3 dispersion correction☆66Updated 3 weeks ago
- the simple alchemistry library☆215Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆174Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆251Updated 3 weeks ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆155Updated last year
- Combining Psi4 and Numpy for education and development.☆367Updated last year