A simple way to calculate Gibbs free energy from Vasp calculations
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Updated
Apr 28, 2023 - Python
A simple way to calculate Gibbs free energy from Vasp calculations
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
An interface for ELK-Wannier90 calculations
Python scripts to postprocess Quantum Espresso calclations.
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
AiiDA Plugin for ORCA
Qt interface for agate: https://github.com/piti-diablotin/agate
VASP structure relaxations bash and gnuplot scripts.
Tight-Binding Kernel of Objets for SpinTronics Enhanced Research
BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)
Hybridized distance- and contact-based hierarchical protein folding
Provides a common API that shared by some ab initio software
Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations
This package could handle the interaction with Quantum ESPRESSO software
Software for processing Mayer bond orders.
WIEN2k and Wannier90 Python Package
Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW
Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists
Docker image for DFT and MD codes
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