mtzgroup / chemcloud-clientLinks
Python client for TeraChem Cloud
☆12Updated 3 months ago
Alternatives and similar repositories for chemcloud-client
Users that are interested in chemcloud-client are comparing it to the libraries listed below
Sorting:
- Distributed system for scaling quantum chemistry computations☆17Updated 2 months ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Mindless molecule generator in a Python package.☆24Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated this week
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 4 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Automated discovery of reaction Mechanisms and Kinetics☆22Updated last month
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- ☆12Updated 9 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- ☆17Updated 7 months ago
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- tmQM dataset files☆53Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆14Updated 9 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week