chemistry_mep_ts_optimization

compare_geoms

This package compares list of molecular geometries to the ones present in large datasets.

drugdiscmdconformers

A python package to generate conformers for small molecules using molecular dynamics.

gen_ai_tests

This is a repository to test some generative ai models

kumaranu

This repository serves a special purpose which is to introduce myself to potential recruiters.

lag_opt_ts

A program to perform transition state and geometry optimization calculations

mep_tests

This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.

moleculardockingkit

This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.

newtonnet

A Newtonian message passing network for deep learning of interatomic potentials and forces

quacc

A platform to enable high-throughput, database-driven quantum chemistry and computational materials science

quacc_tests

This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.

sella

A Python software package for saddle point optimization and minimization of atomic systems.

sella_si

A code to use Sella with ML-based Hessians

sella_tests

A package to run transition state calculations using Sella.