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/IC-knapsack
Radiative and non-radiative rates
Roolthasiva/ACS
Automated Conformer Search for Multi-structural Thermo-Kinetic Calculations
Roolthasiva/alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
Roolthasiva/aml
A... M... L...
Roolthasiva/ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
Roolthasiva/cheatsheets
My cheatsheets
Roolthasiva/cp2k
Quantum chemistry and solid state physics software package
Roolthasiva/CP2K-PDB2XDATCAR
A C program to convert CP2K PDB trajectory file to VASP XDATCAR format
Roolthasiva/cp2k-spm-tools
Scanning probe microscopy simulation tools based on CP2K
Roolthasiva/cp2k-stress-tensor
Program to extract stress tensor components from CP2K output.
Roolthasiva/data-seminars
Roolthasiva/easy_rmg_model
Contains some of the scripts and APIs to easily build a model by RMG
Roolthasiva/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.
Roolthasiva/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.
Roolthasiva/lammps
Public development project of the LAMMPS MD software package
Roolthasiva/making-it-rain
Cloud-based molecular simulations for everyone
Roolthasiva/MD_Analysis_Scripts
A repository to hold all the groups scripts that are used to analyse data from non-adiab MD simulations.
Roolthasiva/mean-square-displacement-cp2k
Program to compute mean square displacement from CP2K PDB trajetory file.
Roolthasiva/ml_material_tutorials
Tutorials of applying machine learning models to materials
Roolthasiva/overall-reaction-diagram
drawing overall reaction path daigrams using Cantera
Roolthasiva/PiNN
a Python library for building atomic neural networks
Roolthasiva/progs
progs
Roolthasiva/python-for-chemists
Roolthasiva/PythonDataScienceHandbook
Python Data Science Handbook: full text in Jupyter Notebooks
Roolthasiva/PythonHPC20
Python for HPC workshop (2020 edition)
Roolthasiva/ReactionMechanismSimulator.jl
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
Roolthasiva/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
Roolthasiva/rmg-notebooks
Roolthasiva/velcorrelation-cp2k
Program to compute normalized velocity correlation function from CP2K output
Roolthasiva/xcp2k
xcp2k is an module to combine CP2K into Atomic Simulation Environment (ASE)