Psi4Education / psi4educationLinks
Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
☆54Updated 3 years ago
Alternatives and similar repositories for psi4education
Users that are interested in psi4education 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…☆47Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- ☆64Updated 3 weeks ago
- eChem: Jupyter book on theoretical chemistry☆110Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated last week
- ☆61Updated 4 months ago
- ORCA Python Interface☆103Updated this week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 3 weeks ago
- Molecular structure optimizer☆127Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- MLP training for molecular systems☆54Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Course material for an undergraduate quantum chemistry lab class☆51Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month