Liu-group / AutoSolvateLinks
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
☆54Updated last month
Alternatives and similar repositories for AutoSolvate
Users that are interested in AutoSolvate are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- ORCA Python Interface☆88Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated this week
- Automated calculation of cavity in molecular cages☆22Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- MLP training for molecular systems☆54Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆88Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated 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…☆44Updated 7 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- ☆61Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆105Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- The future of Packmol☆38Updated 4 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 6 months ago
- ☆84Updated 4 months ago
- ☆51Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- ☆23Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month