7 projects
diep
DIEP interatomic potential (PyTorch Geometric) trained on MatPES r2SCAN, with the code that trained it
pyphotonics
The PyPhotonics python code is a post-processing code written entirely in python which takes as input the output files of the VASP and phonopy codes for a defect system, and calculates the Huang-Rhys factor and the PL lineshapes for that system.
oganesson
oganesson enables rapid AI workflows for material science and chemistry
goodcrap
goodcrap creates tables, databases and csv files and fill them with random data
joltml
joltml unravels the dark side of machine learning models
diffusivity
diffusivity calculates the diffusion properties by processing trajectory files
blossomai
blossomAI automates data exploration and visualization
