theochem / iodataLinks
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
☆137Updated this week
Alternatives and similar repositories for iodata
Users that are interested in iodata are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆126Updated 2 years ago
- ☆61Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- ORCA Python Interface☆92Updated last week
- eChem: Jupyter book on theoretical chemistry☆108Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆122Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆189Updated last month
- ☆86Updated 2 weeks ago
- Light-weight tight-binding framework☆165Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 5 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 4 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated last week
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- automated reaction profile generation☆189Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago