MolSSI / QCFractalLinks
A distributed compute and database platform for quantum chemistry.
☆154Updated last week
Alternatives and similar repositories for QCFractal
Users that are interested in QCFractal are comparing it to the libraries listed below
Sorting:
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆170Updated 3 weeks ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆185Updated last month
- A Schema for Quantum Chemistry☆100Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆185Updated last week
- Systematic force field optimization.☆152Updated 9 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆134Updated this week
- Tinker: Software Tools for Molecular Design☆147Updated this week
- Molecular structure optimizer☆125Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆182Updated 2 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- Molecular Orbital PACkage☆154Updated this week
- ANI-1 neural net potential with python interface (ASE)☆223Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆118Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- A hierarchical, component based molecule builder☆199Updated this week
- Light-weight tight-binding framework☆159Updated last month
- A repository for quantum chemistry basis sets☆184Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Python Library for Automating Molecular Simulations☆85Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆82Updated this week
- automated reaction profile generation☆187Updated last month
- 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
- A Python software package for saddle point optimization and minimization of atomic systems.☆115Updated 11 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 3 years ago
- molSimplify code☆195Updated 2 weeks ago
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆116Updated 4 years ago
- An interactive structure/property explorer for materials and molecules☆156Updated 2 weeks ago