kbsezginel / chem-tools-tutorialsLinks
Computational chemistry software tutorials
☆26Updated 7 years ago
Alternatives and similar repositories for chem-tools-tutorials
Users that are interested in chem-tools-tutorials are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- ☆45Updated 5 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- Python program for aggregation and reaction☆23Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆25Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆54Updated 3 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- ☆30Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- MLP training for molecular systems☆55Updated last month
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆64Updated 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…☆76Updated 7 months ago
- ☆36Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago