ReactionMechanismGenerator / AutoTST
AutoTST: A framework to perform automated transition state theory calculations
☆36Updated 6 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.☆30Updated 4 months ago
- Quick Reaction Coordinate using Python☆38Updated 8 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 this week
- This is the repository corresponding to the TS-tools project.☆21Updated 4 months ago
- ☆41Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- ☆45Updated 6 months ago
- ☆57Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- A fully featured ASE calculator for xTB☆16Updated 4 months ago
- ☆19Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated last week
- ☆16Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆18Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- ☆64Updated this week
- ☆26Updated last month
- code for single-ended and double-ended molecular GSM☆55Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 3 weeks ago
- MLP training for molecular systems☆42Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated 9 months ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago