ReactionMechanismGenerator / AutoTST
AutoTST: A framework to perform automated transition state theory calculations
☆37Updated 7 months ago
Alternatives and similar repositories for AutoTST:
Users that are interested in AutoTST are comparing it to the libraries listed below
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- ☆46Updated 7 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- ☆42Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- ☆58Updated 4 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…☆41Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- ☆10Updated 5 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆26Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Computational Chemistry Input Generator☆43Updated 4 months ago
- code for ZStruct-2☆14Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- ☆19Updated 2 years ago
- Depiction of Potential Energy Surfaces☆11Updated 5 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- ☆16Updated 5 months ago