Pinned Repositories
VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
atomistica
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
Computational-Material-Lab
This repository contains codes developed as a part of computational materials lab (MM3110)
Computer-Modelling-and-Simulation
Some Jupyter notebooks that explore computer modelling and simulation techniques.
dft-book
A book on modeling materials using VASP, ase and vasp
dftfit
Interatomic potential creating using DFT training data.
DislocationGBInteraction
Simulation of dislocation loops and their interactions with grain boundaries
dribble
Monte Carlo percolation simulations
Fe-GAP22-AL
Active learning script to enable fracture prediction of GAP
first-principles-zr-grain-boundaries
Code to generate, analyse and visualise the atomistic structures used in the listed Zr GB manuscripts
babuJV's Repositories
babuJV/Journal_Paper
babuJV/Potential_benchmark_iron
Test interatomic potential by Benchmarking with several physical properties using LAMMPS
babuJV/workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
babuJV/ML-IAPs_iron
Potential file and training scripts of multiple machine learning interatomic potentials.
babuJV/atomistica
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
babuJV/Machine-Learning-Collection
A resource for learning about ML, DL, PyTorch and TensorFlow. Feedback always appreciated :)
babuJV/VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
babuJV/Interatomic-potential-Test
Basic properties prediction workflow: E-V curve, elastic constants, vacancy formation energy, surface energy and stacking fault energy.
babuJV/Fe-GAP22-AL
Active learning script to enable fracture prediction of GAP
babuJV/first-principles-zr-grain-boundaries
Code to generate, analyse and visualise the atomistic structures used in the listed Zr GB manuscripts
babuJV/FreeEnergyLAMMPS
Examples demonstrating how to reproduce the results in the paper.
babuJV/MM3110-CMEL
MM3110 Computational Materials Engineering Lab assignments in MATLAB
babuJV/pyLabDD
Python Laboratory for Dislocation Dynamics
babuJV/mm5003
MM5003: Atomistic Modeling of Materials
babuJV/psi-k-mlip-workshop-2021
Psi-k Machine-learning interatomic potential workshop 2021
babuJV/MD_model_JAM-21-1174
Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).
babuJV/dribble
Monte Carlo percolation simulations
babuJV/Materials-Modeling-2020
Tutorials for the Modelling and Simulation in Materials Engineering course for 2020
babuJV/dft-book
A book on modeling materials using VASP, ase and vasp
babuJV/rotate_3D
Performs 3D rotation of a single 2D or 3D vector -or vectors array- around any given 3D axis.
babuJV/MSMSE_2020
The supplemental materials for MSMSE_2020
babuJV/DislocationGBInteraction
Simulation of dislocation loops and their interactions with grain boundaries
babuJV/dftfit
Interatomic potential creating using DFT training data.
babuJV/Simulated-Annealing-Metropolis-MC-
This code can be used to simulate the order-disorder transition in multi-component alloys (high-entropy alloys). The code takes simulated annealing algorithm and Ising-model like Hamiltonian as energy input. The code can give specific heat curve, transition temperature and temperature dependent long-range (LRO) and short-range order (SRO) parameters. The code is written in C++ code. In order to use the code the users need to firstly install ATAT package of Dr. A. van de Walle of Brown University.
babuJV/Materials-Modeling
Programming tutorials in Python3 for the Materials Modeling course at IISc-2018
babuJV/Computer-Modelling-and-Simulation
Some Jupyter notebooks that explore computer modelling and simulation techniques.
babuJV/Computational-Material-Lab
This repository contains codes developed as a part of computational materials lab (MM3110)
babuJV/Monte-Carlo-Simulations
This code was developed as a part of Computational Materials Engineering Laboratory
babuJV/Grain-Growth-Model
A memory efficient code in C for phase-field modeling of grain growth
babuJV/Grain-growth_anisotropic
An extension of single component grain growth model with metropolis algorithm