kcbhamu
Follow
Stars
Establishment of Alloy Supermarket (for Al-Si-Mg-Sc) Combined with Thermodynamics and Machine Learning
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
Python package and example scripts implementing a workflow for ab initio calculation of the thermoelectric figure of merit ZT
DFTB+ general package for performing fast atomistic simulations
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
Interactive exercises for Solid State Physics course at Aalto University (2024)
Useful scripts that can be used for various computational software
Interactive exercises for Solid State Physics course at Aalto University (2024)
Code and data for 'From bulk effective mass to two-dimensional carrier mobility —— accurate prediction from adversarial transfer learning'
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
This script calculates the areal quantum capacitance and the charge storage of a material based on the given energy distribution and density of states. ## Authors - Maryam Masoudi - Fatemeh Shirvan…
Code to calculate quantum capacitance from density of states
PyTorch Tutorial for Deep Learning Researchers
DFT datasets for training machine learning atomistic potentials, final DNP verision, and example LAMMPS/VASP validation scripts
A Python package for manipulating atomistic data of software in computational science
Automatically generates visualizations of vibrational modes from vasp calcualtion results or Phonopy calculation results.
Crawl a site to generate knowledge files to create your own custom GPT from a URL
This model is another way to calculate the properties that others would need LOPTICS in VASP that is computationally expensive. I used this technique to calculate Faraday rotation for YIG and simil…
Material for Perturbo Workshop September 2023