roolthasiva Goto Github PK

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.

cantera_tools

Code for Simplifying Calculations with Cantera

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

cheatsheets

My cheatsheets

cmu24-623

Molecular Simulation of Materials - Fall 2015

complete-python-bootcamp

Lectures for Udemy - Complete Python Bootcamp Course

cp2k

Quantum chemistry and solid state physics software package

cp2k-pdb2xdatcar

A C program to convert CP2K PDB trajectory file to VASP XDATCAR format

cp2k-scripts

A collection of CP2k scripts.

cp2k-spm-tools

Scanning probe microscopy simulation tools based on CP2K

cp2k-stress-tensor

Program to extract stress tensor components from CP2K output.

data-seminars

easy_rmg_model

Contains some of the scripts and APIs to easily build a model by RMG

esteem

Electronic Structure Tool for Energy Estimation of Molecules

gromacs_py

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

i-pi

i-PI: a universal force engine

ic-knapsack

Radiative and non-radiative rates

lammps

Public development project of the LAMMPS MD software package

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

machine-learning-books-with-python

Chapter by Chapter notes, exercises and code for a variety of machine learning books using Python

machine_learning_examples

A collection of machine learning examples and tutorials.

making-it-rain

Cloud-based molecular simulations for everyone

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories