kthpanor / echemLinks
eChem: Jupyter book on theoretical chemistry
☆106Updated this week
Alternatives and similar repositories for echem
Users that are interested in echem are comparing it to the libraries listed below
Sorting:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- AI-enhanced computational chemistry☆93Updated last week
- Molecular structure optimizer☆120Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last week
- Course material for an undergraduate quantum chemistry lab class☆49Updated 9 months ago
- ☆60Updated 2 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆78Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- Python Library for Automating Molecular Simulations☆80Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- ☆34Updated last month
- ☆58Updated 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…☆73Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated this week
- MLP training for molecular systems☆49Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 10 months ago
- An open source Python framework for transition interface and path sampling calculations.☆111Updated 2 weeks ago
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- python scripts useful to users of computational chemistry software☆42Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated this week
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- ☆50Updated 9 months ago