Infant83

Infant83's Stars

• charnley/rmsd

  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Language:Python5241559119

• aiidateam/aiida-core

  The official repository for the AiiDA code

  Language:Python469243.2k222

• JuDFTteam/best-of-atomistic-machine-learning

  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

  4571223440

• topocm/topocm_content

  Course on topology in condensed matter

  Language:Python29329186146

• wjm41/molplotly

  add-on to plotly which show molecule images on mouseover!

  Language:Python25021927

• QijingZheng/VaspBandUnfolding

  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

  Language:Python227122095

• grimme-lab/xtb-python

  Python API for the extended tight binding program package

  Language:Python11046832

• Jiaxuan-Ma/MLMD

  MLMD: a programming-free AI platform to predict and design materials

  Language:Python614217

• joselado/quantum-lattice

  User-friendly open-source software to design and solve tight-binding models, addressing electronic properties, topology, interactions, non-collinear magnetism, and unconventional superconductivity, among others.

  Language:Python604314

• nickelandcopper/HartreeFockPythonProgram

  Language:Jupyter Notebook23104

• PeterDenton/Eigenvector-Eigenvalue-Identity

  Language:Python226010

• houzf/poscar2xsf

  Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)

  Language:Shell18205

• joaquinbarroso/UVeh-Vis

  Python script for UV-VIs plotting of Qchem output files

  Language:Python8222

• Dansc/2D-KMC

  Kinetic Monte Carlo simulation of the 2D crystal growth of hydrogen bonded small molecules

  Language:Fortran4201

• kcl-tscm/pyscf2gfn

  Parser code written in Python for using GFn-XTB as a relaxation engine for providing relaxed structures to PySCF directly within the same script

  Language:Python4401

• suan12/z2inv

  Language:Fortran1201