jherasdo / pythonic-chemistryLinks
The Beginner's Guide to Digital Chemistry
☆13Updated 11 months ago
Alternatives and similar repositories for pythonic-chemistry
Users that are interested in pythonic-chemistry are comparing it to the libraries listed below
Sorting:
- ☆18Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆34Updated 5 months ago
- ☆61Updated 3 months ago
- Computational Chemistry Input Generator☆50Updated last week
- ☆30Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Quantum Chemistry Web Platform☆71Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆89Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Python program for aggregation and reaction☆23Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- Fast continuum solvation based on domain decomposition☆25Updated 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…☆74Updated 4 months ago