Anup Kumar's Projects
This package compares list of molecular geometries to the ones present in large datasets.
A python package to generate conformers for small molecules using molecular dynamics.
This is a repository to test some generative ai models
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
This repository serves a special purpose which is to introduce myself to potential recruiters.
A program to perform transition state and geometry optimization calculations
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
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.
A Newtonian message passing network for deep learning of interatomic potentials and forces
A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
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.
REal WOrld TEstS: a set of quick take-home assignments used to test one's fit for a position with the company.
A Python software package for saddle point optimization and minimization of atomic systems.
A code to use Sella with ML-based Hessians
A package to run transition state calculations using Sella.
This respository contains workflows to calculate transition state other relevant properties using QuAcc library.