MolSSI / QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
☆161Updated 3 months ago
Alternatives and similar repositories for QCElemental:
Users that are interested in QCElemental are comparing it to the libraries listed below
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆153Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆180Updated 2 months ago
- A repository for quantum chemistry basis sets☆170Updated 2 months ago
- Geometry optimization code that includes the TRIC coordinate system☆178Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆179Updated last week
- Molecular Orbital PACkage☆146Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆127Updated this week
- Molecular structure optimizer☆117Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆109Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆136Updated last month
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆158Updated 11 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Tinker: Software Tools for Molecular Design☆139Updated 3 weeks ago
- i-PI: a universal force engine☆256Updated last week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- A hierarchical, component based molecule builder☆191Updated this week
- Conversion tool for molecular simulations☆196Updated 10 months ago
- automated reaction profile generation☆178Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆71Updated 8 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆96Updated 2 months ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆58Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Tool to build force field input files for molecular simulation☆168Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆154Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆87Updated 6 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆239Updated this week