gasevic

gasevic's Stars

• loeschet/pytorch_tutorial

  A simple pytorch tutorial for developing a DNN model for a regression and a classification task.

  Language:Jupyter Notebook5

• grimme-lab/benchmark-LNCI16

  A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully

  23

• ricalmang/mechaSVG

  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

  Language:Python7124

• crest-lab/crest

  CREST - A program for the automated exploration of low-energy molecular chemical space.

  Language:Fortran20644

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran604149