theochem / iodataLinks
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
☆137Updated 2 weeks ago
Alternatives and similar repositories for iodata
Users that are interested in iodata are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆120Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- ☆60Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated 2 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
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆111Updated 2 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- Light-weight tight-binding framework☆123Updated last week
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- a python package for the interfacial analysis of molecular simulations☆87Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆114Updated this week
- ☆34Updated last month
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆78Updated last week
- ☆50Updated 9 months ago
- Python Library for Automating Molecular Simulations☆80Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 4 months ago
- AI-enhanced computational chemistry☆93Updated last week
- Molecular Orbital PACkage☆147Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆129Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆55Updated 3 months ago
- eChem: Jupyter book on theoretical chemistry☆106Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 11 months ago