Liu-group / AutoSolvate
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
☆48Updated this week
Related projects: ⓘ
- Quick Reaction Coordinate using Python☆35Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆60Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆24Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆23Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆32Updated last month
- Program for revealing non-covalent interactions☆30Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 2 months ago
- MLP training for molecular systems☆29Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆39Updated 2 years ago
- ☆38Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆23Updated 8 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆39Updated last week
- A Computational Chemistry DataBase☆35Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆16Updated 4 years ago
- ☆22Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 7 months ago
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- tmQM dataset files☆46Updated last month
- Computing representations for atomistic machine learning☆44Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆28Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆39Updated 2 years ago
- ☆57Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆28Updated last month
- ⚛ download and manipulate atomistic datasets☆38Updated this week
- MACE-OFF23 models☆19Updated 5 months ago
- Force-field-enhanced Neural Networks optimized library☆21Updated last month
- A wrapper to run xtb inside Gaussian.☆18Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆26Updated last year
- MDAnalysis wrapper around Packmol☆25Updated last year