Pinned Repositories
100-Days-Of-ML-Code
100 Days of ML Coding
ACS
Automated Conformer Search for Multi-structural Thermo-Kinetic Calculations
alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
aml
A... M... L...
ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
AutoTST
AutoTST: A framework to perform automated transition state theory calculations
cantera
Unofficial development repository for Cantera. WARNING: Branches other than 'master' and 2.0-svn' will be rebased.
IC-knapsack
Radiative and non-radiative rates
Machine-Learning-Books-With-Python
Chapter by Chapter notes, exercises and code for a variety of machine learning books using Python
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
Roolthasiva's Repositories
Roolthasiva/Machine-Learning-Books-With-Python
Chapter by Chapter notes, exercises and code for a variety of machine learning books using Python
Roolthasiva/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
Roolthasiva/100-Days-Of-ML-Code
100 Days of ML Coding
Roolthasiva/AutoTST
AutoTST: A framework to perform automated transition state theory calculations
Roolthasiva/cantera
Unofficial development repository for Cantera. WARNING: Branches other than 'master' and 2.0-svn' will be rebased.
Roolthasiva/Cantera_Tools
Code for Simplifying Calculations with Cantera
Roolthasiva/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Roolthasiva/CMU24-623
Molecular Simulation of Materials - Fall 2015
Roolthasiva/Complete-Python-Bootcamp
Lectures for Udemy - Complete Python Bootcamp Course
Roolthasiva/CP2k-Scripts
A collection of CP2k scripts.
Roolthasiva/esteem
Electronic Structure Tool for Energy Estimation of Molecules
Roolthasiva/i-pi
i-PI: a universal force engine
Roolthasiva/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Roolthasiva/machine_learning_examples
A collection of machine learning examples and tutorials.
Roolthasiva/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
Roolthasiva/Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
Roolthasiva/molmod
MolMod is a collection of molecular modelling tools for python.
Roolthasiva/ms-scripts
Scripts related to CP2K, VASP and other packages
Roolthasiva/Parallel-Programming-with-Python
Parallel Programming with Python简体中文版
Roolthasiva/Python-programming-exercises
100+ Python challenging programming exercises
Roolthasiva/RMG-Visualizer
Visualisation tools for RMG to show reaction flux diagrams and reaction lists etc.
Roolthasiva/Toy-MD
Python code for learning Molecular Dynamics simulations
Roolthasiva/tutorials
Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
Roolthasiva/VASP_script
Useful scripts for VASP
Roolthasiva/water-orientation-dynamics
Analysis of molecular dynamics trajectories - orientational structure and dynamics of water around solutes