maserasgroup-repo / pyssianLinks
Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
☆19Updated 3 months ago
Alternatives and similar repositories for pyssian
Users that are interested in pyssian are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆63Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- QM-based enzyme model generation and validation.☆15Updated last month
- ORCA Python Interface☆109Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- ☆61Updated 6 months ago
- References, presentations and other resources☆15Updated 2 years ago
- ☆92Updated 3 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- ☆30Updated 2 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- ☆19Updated last month
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- ☆36Updated 2 months ago
- 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
- Automated calculation of cavity in molecular cages☆23Updated last month
- fast functionalisation of molecules☆37Updated 4 years ago