Liu-group / AutoSolvateLinks
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
☆52Updated 3 weeks ago
Alternatives and similar repositories for AutoSolvate
Users that are interested in AutoSolvate are comparing it to the libraries listed below
Sorting:
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- MLP training for molecular systems☆47Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- The future of Packmol☆34Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated 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…☆42Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆26Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- ☆58Updated 2 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- ☆48Updated 9 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Computational Chemistry Input Generator☆46Updated 6 months ago